============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 7 1.040 13.889 25.967 27.863 -99.200 -91.000 TRP6 7 1.020 14.333 23.651 28.065 -99.200 -91.000 PHE 9 1.000 22.134 26.074 36.096 -99.200 -91.000 PHE 25 1.000 33.053 20.987 12.228 -99.200 -91.000 HIS 77 0.900 13.154 8.768 23.019 -99.200 -91.000 TYR 94 0.840 29.038 29.792 29.214 -99.200 -91.000 TYR 99 0.840 29.924 13.570 30.791 -99.200 -91.000 TYR 108 0.840 30.579 2.379 22.702 -99.200 -91.000 PHE 122 1.000 23.262 -9.938 14.867 -99.200 -91.000 TYR 130 0.840 14.251 -1.184 20.126 -99.200 -91.000 TYR 138 0.840 10.088 12.343 21.328 -99.200 -91.000 HIS 146 0.900 20.507 14.822 13.578 -99.200 -91.000 PHE 167 1.000 19.120 16.894 18.398 -99.200 -91.000 TYR 178 0.840 9.249 23.108 1.580 -99.200 -91.000 TYR 179 0.840 10.503 22.088 -4.717 -99.200 -91.000 TRP 191 1.040 26.849 9.603 7.383 -99.200 -91.000 TRP6 191 1.020 29.129 10.140 7.032 -99.200 -91.000 PHE 198 1.000 20.949 13.739 -7.746 -99.200 -91.000 TYR 202 0.840 16.779 15.862 5.211 -99.200 -91.000 HIS 204 0.900 9.594 13.529 9.427 -99.200 -91.000 TRP 209 1.040 20.671 7.814 1.751 -99.200 -91.000 TRP6 209 1.020 20.306 6.735 -0.324 -99.200 -91.000 PHE 211 1.000 18.339 3.934 11.947 -99.200 -91.000 TRP 216 1.040 28.287 -0.215 5.204 -99.200 -91.000 TRP6 216 1.020 30.378 0.861 5.475 -99.200 -91.000 PHE 219 1.000 24.515 -4.400 12.431 -99.200 -91.000 TYR 226 0.840 28.272 5.637 0.071 -99.200 -91.000 PHE 235 1.000 24.902 13.121 -3.694 -99.200 -91.000 HIS 242 0.900 28.400 1.962 -5.174 -99.200 -91.000 TYR 255 0.840 23.595 -5.417 2.138 -99.200 -91.000 TRP 262 1.040 21.462 3.108 2.352 -99.200 -91.000 TRP6 262 1.020 23.021 1.333 2.466 -99.200 -91.000 HIS 263 0.900 12.898 1.758 -3.338 -99.200 -91.000 PHE 272 1.000 13.809 7.541 11.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2psqA1 LEU 468 HA -0.00 -0.08 0.22 -0.75 4.35 3.73 2psqA1 LEU 468 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 2psqA1 LEU 468 HB3 -0.00 0.12 0.05 -0.04 1.64 1.77 2psqA1 LEU 468 HG -0.00 0.05 -0.06 -0.04 1.64 1.59 2psqA1 LEU 468 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 2psqA1 LEU 468 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2psqA1 PRO 469 HA 0.01 0.00 0.35 -0.51 4.44 4.29 2psqA1 PRO 469 HB2 0.02 0.00 -0.09 -0.04 2.28 2.17 2psqA1 PRO 469 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2psqA1 PRO 469 HG2 0.00 0.02 0.03 -0.04 2.03 2.05 2psqA1 PRO 469 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2psqA1 PRO 469 HD2 0.00 0.08 0.10 -0.04 3.68 3.83 2psqA1 PRO 469 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2psqA1 GLU 470 H 0.02 0.12 0.14 -0.55 8.60 8.33 2psqA1 GLU 470 HA 0.03 0.18 0.85 -0.75 4.29 4.60 2psqA1 ASP 471 H 0.07 0.24 -0.01 -0.55 8.40 8.15 2psqA1 ASP 471 HA 0.08 0.22 0.89 -0.75 4.63 5.07 2psqA1 ASP 471 HB2 0.10 0.06 -0.15 -0.04 2.71 2.68 2psqA1 ASP 471 HB3 0.17 0.00 0.11 -0.04 2.70 2.94 2psqA1 PRO 472 HA 0.03 0.08 0.39 -0.51 4.44 4.43 2psqA1 PRO 472 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2psqA1 PRO 472 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2psqA1 PRO 472 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2psqA1 PRO 472 HG3 0.02 0.03 0.00 -0.04 2.03 2.04 2psqA1 PRO 472 HD2 0.04 0.11 0.15 -0.04 3.68 3.94 2psqA1 PRO 472 HD3 0.04 0.31 -0.34 -0.04 3.65 3.62 2psqA1 LYS 473 H 0.00 0.07 -0.19 -0.55 8.42 7.75 2psqA1 LYS 473 HA -0.18 0.07 0.36 -0.75 4.32 3.82 2psqA1 LYS 473 HB2 -0.15 -0.04 0.07 -0.04 1.87 1.72 2psqA1 LYS 473 HB3 -0.15 -0.03 -0.00 -0.04 1.79 1.56 2psqA1 LYS 473 HG2 -1.32 0.09 -0.24 -0.04 1.46 -0.06 2psqA1 LYS 473 HG3 -0.46 -0.02 0.05 -0.04 1.46 0.99 2psqA1 LYS 473 HD2 -0.16 -0.05 -0.01 -0.04 1.69 1.43 2psqA1 LYS 473 HD3 -0.15 0.00 -0.06 -0.04 1.68 1.43 2psqA1 LYS 473 HE2 -0.97 0.06 -0.05 -0.04 2.99 1.98 2psqA1 LYS 473 HE3 -0.34 -0.04 -0.01 -0.04 2.99 2.56 2psqA1 TRP 474 H 0.20 0.20 -0.29 -0.55 7.97 7.54 2psqA1 TRP 474 HA 0.04 0.32 1.00 -0.75 4.62 5.22 2psqA1 TRP 474 HB2 0.02 -0.00 -0.03 -0.04 3.23 3.18 2psqA1 TRP 474 HB3 0.03 -0.08 -0.07 -0.04 3.23 3.06 2psqA1 TRP 474 HD1 0.01 -0.07 -0.10 -0.04 7.22 7.01 2psqA1 TRP 474 HE1 0.00 0.00 -0.08 -0.04 10.20 10.09 2psqA1 TRP 474 HE3 0.01 -0.01 -0.36 -0.04 7.59 7.18 2psqA1 TRP 474 HZ2 -0.01 0.08 -0.01 -0.04 7.44 7.47 2psqA1 TRP 474 HZ3 -0.02 0.21 -0.33 -0.04 7.13 6.95 2psqA1 TRP 474 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.12 2psqA1 GLU 475 H 0.17 0.21 0.06 -0.55 8.60 8.49 2psqA1 GLU 475 HA 0.17 0.22 0.53 -0.75 4.29 4.46 2psqA1 GLU 475 HB2 0.09 -0.06 0.03 -0.04 2.09 2.11 2psqA1 GLU 475 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 2psqA1 GLU 475 HG2 0.04 -0.07 -0.04 -0.04 2.34 2.23 2psqA1 GLU 475 HG3 0.06 0.05 -0.15 -0.04 2.34 2.25 2psqA1 PHE 476 H 0.23 0.45 0.32 -0.55 8.34 8.79 2psqA1 PHE 476 HA 0.04 0.24 0.85 -0.75 4.62 5.00 2psqA1 PHE 476 HB2 0.09 0.10 -0.05 -0.04 3.15 3.25 2psqA1 PHE 476 HB3 0.09 -0.13 -0.09 -0.04 3.06 2.88 2psqA1 PHE 476 HD2 0.05 0.01 -0.21 -0.04 7.28 7.09 2psqA1 PHE 476 HE2 0.03 0.04 -0.47 -0.04 7.38 6.94 2psqA1 PHE 476 HZ 0.02 0.08 -0.25 -0.04 7.32 7.12 2psqA1 PRO 477 HA -0.11 -0.00 0.52 -0.51 4.44 4.34 2psqA1 PRO 477 HB2 -0.21 -0.10 0.01 -0.04 2.28 1.94 2psqA1 PRO 477 HB3 -0.18 0.06 0.09 -0.04 2.02 1.94 2psqA1 PRO 477 HG2 -0.89 0.01 0.09 -0.04 2.03 1.19 2psqA1 PRO 477 HG3 -0.39 0.10 0.06 -0.04 2.03 1.75 2psqA1 PRO 477 HD2 -1.12 0.19 0.18 -0.04 3.68 2.89 2psqA1 PRO 477 HD3 -0.29 0.17 0.10 -0.04 3.65 3.59 2psqA1 ARG 478 H -0.01 0.17 0.22 -0.55 8.46 8.28 2psqA1 ARG 478 HA 0.16 0.11 0.37 -0.75 4.34 4.22 2psqA1 ARG 478 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 2psqA1 ARG 478 HB3 0.07 0.03 0.02 -0.04 1.80 1.89 2psqA1 ARG 478 HG2 0.04 0.01 0.05 -0.04 1.67 1.74 2psqA1 ARG 478 HG3 0.02 -0.03 0.12 -0.04 1.67 1.75 2psqA1 ARG 478 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.19 2psqA1 ARG 478 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.13 2psqA1 ASP 479 H -0.03 0.04 -0.20 -0.55 8.40 7.67 2psqA1 ASP 479 HA 0.02 0.15 0.50 -0.75 4.63 4.55 2psqA1 ASP 479 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 2psqA1 ASP 479 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 2psqA1 LYS 480 H -0.07 0.39 -0.50 -0.55 8.42 7.68 2psqA1 LYS 480 HA 0.02 0.13 0.71 -0.75 4.32 4.42 2psqA1 LYS 480 HB2 -0.51 0.14 0.05 -0.04 1.87 1.50 2psqA1 LYS 480 HB3 0.04 0.10 0.22 -0.04 1.79 2.11 2psqA1 LYS 480 HG2 -0.17 -0.17 -0.11 -0.04 1.46 0.97 2psqA1 LYS 480 HG3 -0.26 0.05 0.02 -0.04 1.46 1.22 2psqA1 LYS 480 HD2 -0.01 0.09 0.02 -0.04 1.69 1.75 2psqA1 LYS 480 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 2psqA1 LYS 480 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.75 2psqA1 LYS 480 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 2psqA1 LEU 481 H 0.11 0.36 -0.43 -0.55 8.37 7.87 2psqA1 LEU 481 HA 0.16 0.25 0.95 -0.75 4.35 4.95 2psqA1 LEU 481 HB2 0.39 0.01 -0.22 -0.04 1.64 1.79 2psqA1 LEU 481 HB3 0.20 0.13 0.06 -0.04 1.64 1.99 2psqA1 LEU 481 HG 0.02 -0.07 -0.33 -0.04 1.64 1.21 2psqA1 LEU 481 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 2psqA1 LEU 481 HD23 0.12 -0.01 -0.18 -0.04 0.89 0.78 2psqA1 THR 482 H 0.03 0.41 0.11 -0.55 8.28 8.28 2psqA1 THR 482 HA 0.02 0.21 1.00 -0.75 4.39 4.87 2psqA1 THR 482 HB -0.00 -0.11 0.18 -0.04 4.32 4.36 2psqA1 THR 482 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2psqA1 LEU 483 H -0.02 0.17 -0.00 -0.55 8.37 7.97 2psqA1 LEU 483 HA -0.09 0.02 0.38 -0.75 4.35 3.92 2psqA1 LEU 483 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.59 2psqA1 LEU 483 HB3 -0.09 0.07 0.00 -0.04 1.64 1.57 2psqA1 LEU 483 HG -0.05 0.01 0.01 -0.04 1.64 1.57 2psqA1 LEU 483 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 2psqA1 LEU 483 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.36 2psqA1 GLY 484 H -0.07 0.73 0.31 -0.55 8.43 8.85 2psqA1 GLY 484 HA2 -0.04 0.16 0.86 -0.51 4.01 4.48 2psqA1 GLY 484 HA3 -0.06 -0.09 0.30 -0.51 4.01 3.66 2psqA1 LYS 485 H -0.04 0.06 0.13 -0.55 8.42 8.02 2psqA1 LYS 485 HA -0.02 0.12 0.46 -0.75 4.32 4.13 2psqA1 LYS 485 HB2 -0.01 0.07 0.13 -0.04 1.87 2.03 2psqA1 LYS 485 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 2psqA1 LYS 485 HG2 -0.02 -0.11 0.09 -0.04 1.46 1.38 2psqA1 LYS 485 HG3 -0.00 0.12 -0.17 -0.04 1.46 1.37 2psqA1 LYS 485 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2psqA1 LYS 485 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2psqA1 LYS 485 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2psqA1 LYS 485 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 2psqA1 PRO 486 HA -0.02 0.08 0.59 -0.51 4.44 4.59 2psqA1 PRO 486 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2psqA1 PRO 486 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2psqA1 PRO 486 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 2psqA1 PRO 486 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2psqA1 PRO 486 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2psqA1 PRO 486 HD3 -0.01 0.13 0.26 -0.04 3.65 3.98 2psqA1 LEU 487 H -0.00 0.86 0.48 -0.55 8.37 9.15 2psqA1 LEU 487 HA 0.03 0.15 0.90 -0.75 4.35 4.67 2psqA1 LEU 487 HB2 0.03 -0.01 -0.17 -0.04 1.64 1.45 2psqA1 LEU 487 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.52 2psqA1 LEU 487 HG 0.03 0.00 -0.26 -0.04 1.64 1.38 2psqA1 LEU 487 HD13 0.14 -0.02 -0.22 -0.04 0.93 0.80 2psqA1 LEU 487 HD23 0.13 0.03 -0.03 -0.04 0.89 0.98 2psqA1 GLY 488 H 0.01 0.12 0.12 -0.55 8.43 8.14 2psqA1 GLY 488 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 2psqA1 GLY 488 HA3 -0.01 0.01 0.53 -0.51 4.01 4.02 2psqA1 GLU 489 H -0.05 0.01 0.21 -0.55 8.60 8.23 2psqA1 GLU 489 HA -0.04 0.23 0.69 -0.75 4.29 4.42 2psqA1 GLU 489 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.10 2psqA1 GLU 489 HB3 -0.12 -0.11 0.05 -0.04 1.99 1.77 2psqA1 GLU 489 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.21 2psqA1 GLU 489 HG3 -0.05 0.07 0.08 -0.04 2.34 2.40 2psqA1 GLY 490 H -0.10 -0.08 0.14 -0.55 8.43 7.85 2psqA1 GLY 490 HA2 -0.08 0.18 0.42 -0.51 4.01 4.02 2psqA1 GLY 490 HA3 -0.07 0.18 0.59 -0.51 4.01 4.19 2psqA1 CYS 491 H -0.37 -0.06 0.09 -0.55 8.50 7.62 2psqA1 CYS 491 HA -0.27 0.23 0.58 -0.75 4.58 4.36 2psqA1 CYS 491 HB2 -1.61 -0.10 0.15 -0.04 2.97 1.37 2psqA1 CYS 491 HB3 -0.93 0.06 -0.01 -0.04 2.97 2.05 2psqA1 PHE 492 H -0.65 0.02 0.09 -0.55 8.34 7.24 2psqA1 PHE 492 HA -0.00 0.23 0.80 -0.75 4.62 4.89 2psqA1 PHE 492 HB2 -0.01 0.00 0.02 -0.04 3.15 3.11 2psqA1 PHE 492 HB3 -0.01 0.04 0.13 -0.04 3.06 3.17 2psqA1 PHE 492 HD2 -0.02 0.06 -0.08 -0.04 7.28 7.19 2psqA1 PHE 492 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 2psqA1 PHE 492 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2psqA1 GLY 493 H -0.05 0.19 -0.26 -0.55 8.43 7.76 2psqA1 GLY 493 HA2 0.03 0.01 0.37 -0.51 4.01 3.92 2psqA1 GLY 493 HA3 0.04 0.09 0.33 -0.51 4.01 3.97 2psqA1 GLN 494 H 0.02 0.66 0.23 -0.55 8.47 8.84 2psqA1 GLN 494 HA -0.01 0.15 0.98 -0.75 4.36 4.73 2psqA1 GLN 494 HB2 0.00 -0.08 -0.17 -0.04 2.15 1.87 2psqA1 GLN 494 HB3 0.02 0.07 -0.20 -0.04 2.02 1.86 2psqA1 GLN 494 HG2 -0.02 0.01 -0.37 -0.04 2.40 1.98 2psqA1 GLN 494 HG3 -0.01 0.02 -0.05 -0.04 2.39 2.31 2psqA1 GLN 494 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2psqA1 GLN 494 HE22 -0.01 0.03 -0.09 -0.04 7.69 7.58 2psqA1 VAL 495 H -0.01 0.29 0.18 -0.55 8.24 8.15 2psqA1 VAL 495 HA -0.01 0.53 1.11 -0.75 4.13 5.00 2psqA1 VAL 495 HB 0.00 0.05 0.07 -0.04 2.12 2.20 2psqA1 VAL 495 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2psqA1 VAL 495 HG23 0.01 -0.03 -0.22 -0.04 0.95 0.67 2psqA1 VAL 496 H -0.05 0.49 0.31 -0.55 8.24 8.44 2psqA1 VAL 496 HA -0.02 0.10 1.03 -0.75 4.13 4.48 2psqA1 VAL 496 HB -0.06 0.25 -0.13 -0.04 2.12 2.14 2psqA1 VAL 496 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 2psqA1 VAL 496 HG23 -0.12 -0.00 -0.13 -0.04 0.95 0.66 2psqA1 MET 497 H -0.04 0.73 0.11 -0.55 8.47 8.72 2psqA1 MET 497 HA -0.11 0.14 0.67 -0.75 4.52 4.46 2psqA1 MET 497 HB2 -0.06 0.05 0.08 -0.04 2.15 2.17 2psqA1 MET 497 HB3 -0.10 -0.10 0.06 -0.04 2.03 1.85 2psqA1 MET 497 HG2 -0.31 0.00 0.04 -0.04 2.63 2.32 2psqA1 MET 497 HG3 -0.61 -0.01 0.04 -0.04 2.56 1.93 2psqA1 MET 497 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 2psqA1 ALA 498 H -0.18 0.48 0.34 -0.55 8.40 8.50 2psqA1 ALA 498 HA -0.09 0.20 0.49 -0.75 4.34 4.18 2psqA1 ALA 498 HB3 -0.09 -0.00 -0.33 -0.04 1.41 0.94 2psqA1 GLU 499 H -0.04 0.44 0.12 -0.55 8.60 8.57 2psqA1 GLU 499 HA -0.06 0.18 0.77 -0.75 4.29 4.43 2psqA1 GLU 499 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2psqA1 GLU 499 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.80 2psqA1 GLU 499 HG2 -0.06 -0.01 -0.16 -0.04 2.34 2.07 2psqA1 GLU 499 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 2psqA1 ALA 500 H -0.04 0.86 0.25 -0.55 8.40 8.93 2psqA1 ALA 500 HA 0.11 0.36 1.02 -0.75 4.34 5.07 2psqA1 ALA 500 HB3 -0.25 -0.00 -0.02 -0.04 1.41 1.09 2psqA1 VAL 501 H 0.21 0.76 0.23 -0.55 8.24 8.90 2psqA1 VAL 501 HA 0.08 0.09 0.53 -0.75 4.13 4.07 2psqA1 VAL 501 HB 0.10 0.03 0.17 -0.04 2.12 2.37 2psqA1 VAL 501 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 2psqA1 VAL 501 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 2psqA1 GLY 502 H 0.08 0.87 0.32 -0.55 8.43 9.15 2psqA1 GLY 502 HA2 0.08 0.15 0.20 -0.51 4.01 3.92 2psqA1 GLY 502 HA3 0.11 0.17 0.46 -0.51 4.01 4.24 2psqA1 ILE 503 H 0.08 0.19 -0.24 -0.55 8.25 7.73 2psqA1 ILE 503 HA 0.13 0.16 0.32 -0.75 4.18 4.03 2psqA1 ILE 503 HB -0.36 -0.02 -0.09 -0.04 1.89 1.38 2psqA1 ILE 503 HG12 -0.21 -0.07 -0.15 -0.04 1.49 1.03 2psqA1 ILE 503 HG13 -0.10 0.03 -0.06 -0.04 1.21 1.04 2psqA1 ILE 503 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2psqA1 ILE 503 HD13 -0.58 0.03 -0.17 -0.04 0.88 0.12 2psqA1 ASP 504 H 0.03 0.07 -0.31 -0.55 8.40 7.65 2psqA1 ASP 504 HA 0.01 0.17 0.66 -0.75 4.63 4.71 2psqA1 ASP 504 HB2 0.00 0.04 0.02 -0.04 2.71 2.73 2psqA1 ASP 504 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 2psqA1 LYS 505 H 0.01 0.30 0.00 -0.55 8.42 8.18 2psqA1 LYS 505 HA 0.03 0.16 0.20 -0.75 4.32 3.96 2psqA1 ASP 506 H 0.00 0.02 -0.47 -0.55 8.40 7.40 2psqA1 ASP 506 HA -0.00 0.12 0.53 -0.75 4.63 4.52 2psqA1 ASP 506 HB2 -0.00 -0.03 -0.01 -0.04 2.71 2.63 2psqA1 ASP 506 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.73 2psqA1 LYS 507 H 0.01 0.77 -0.31 -0.55 8.42 8.34 2psqA1 LYS 507 HA 0.01 0.16 0.83 -0.75 4.32 4.57 2psqA1 LYS 507 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2psqA1 LYS 507 HB3 0.01 -0.15 0.22 -0.04 1.79 1.83 2psqA1 LYS 507 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 2psqA1 LYS 507 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2psqA1 LYS 507 HD2 0.00 0.16 -0.69 -0.04 1.69 1.12 2psqA1 LYS 507 HD3 0.00 -0.05 -0.17 -0.04 1.68 1.42 2psqA1 LYS 507 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 2psqA1 LYS 507 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2psqA1 PRO 508 HA 0.03 0.13 0.36 -0.51 4.44 4.46 2psqA1 PRO 508 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2psqA1 PRO 508 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2psqA1 PRO 508 HG2 0.00 -0.02 0.04 -0.04 2.03 2.02 2psqA1 PRO 508 HG3 0.01 0.22 0.09 -0.04 2.03 2.31 2psqA1 PRO 508 HD2 0.01 0.04 0.02 -0.04 3.68 3.71 2psqA1 PRO 508 HD3 0.01 0.18 -0.68 -0.04 3.65 3.11 2psqA1 LYS 509 H 0.02 0.04 -0.44 -0.55 8.42 7.49 2psqA1 LYS 509 HA 0.02 0.25 0.83 -0.75 4.32 4.67 2psqA1 LYS 509 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.79 2psqA1 LYS 509 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 2psqA1 LYS 509 HG2 0.01 -0.05 -0.23 -0.04 1.46 1.15 2psqA1 LYS 509 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.36 2psqA1 LYS 509 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2psqA1 LYS 509 HD3 0.01 0.14 -0.07 -0.04 1.68 1.71 2psqA1 LYS 509 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2psqA1 LYS 509 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2psqA1 GLU 510 H 0.03 0.53 -0.06 -0.55 8.60 8.56 2psqA1 GLU 510 HA 0.02 0.13 0.84 -0.75 4.29 4.53 2psqA1 GLU 510 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 2psqA1 GLU 510 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2psqA1 GLU 510 HG2 0.01 -0.09 -0.09 -0.04 2.34 2.14 2psqA1 GLU 510 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 2psqA1 ALA 511 H 0.01 0.16 0.16 -0.55 8.40 8.19 2psqA1 ALA 511 HA 0.03 0.21 0.53 -0.75 4.34 4.35 2psqA1 ALA 511 HB3 0.01 0.00 -0.04 -0.04 1.41 1.34 2psqA1 VAL 512 H 0.00 0.93 0.33 -0.55 8.24 8.95 2psqA1 VAL 512 HA -0.01 0.14 0.94 -0.75 4.13 4.45 2psqA1 VAL 512 HB -0.03 0.01 0.13 -0.04 2.12 2.19 2psqA1 VAL 512 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 2psqA1 VAL 512 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2psqA1 THR 513 H -0.03 0.13 0.18 -0.55 8.28 8.01 2psqA1 THR 513 HA -0.12 0.27 0.74 -0.75 4.39 4.52 2psqA1 THR 513 HB -0.06 -0.07 0.20 -0.04 4.32 4.35 2psqA1 THR 513 HG23 -0.62 -0.01 -0.08 -0.04 1.22 0.47 2psqA1 VAL 514 H -0.13 0.78 0.43 -0.55 8.24 8.77 2psqA1 VAL 514 HA 0.03 0.07 0.94 -0.75 4.13 4.42 2psqA1 VAL 514 HB -0.04 0.18 0.08 -0.04 2.12 2.29 2psqA1 VAL 514 HG13 -0.07 0.01 -0.32 -0.04 0.97 0.55 2psqA1 VAL 514 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.50 2psqA1 ALA 515 H 0.03 0.68 0.16 -0.55 8.40 8.72 2psqA1 ALA 515 HA 0.01 0.23 0.88 -0.75 4.34 4.71 2psqA1 ALA 515 HB3 0.10 -0.02 -0.14 -0.04 1.41 1.31 2psqA1 VAL 516 H -0.04 0.59 0.24 -0.55 8.24 8.49 2psqA1 VAL 516 HA -0.04 0.29 1.09 -0.75 4.13 4.72 2psqA1 VAL 516 HB -0.17 -0.04 -0.02 -0.04 2.12 1.85 2psqA1 VAL 516 HG13 -0.24 0.01 -0.30 -0.04 0.97 0.40 2psqA1 VAL 516 HG23 -0.11 0.01 -0.41 -0.04 0.95 0.39 2psqA1 LYS 517 H 0.00 0.67 0.31 -0.55 8.42 8.86 2psqA1 LYS 517 HA 0.01 0.26 1.07 -0.75 4.32 4.89 2psqA1 LYS 517 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 2psqA1 LYS 517 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2psqA1 LYS 517 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.30 2psqA1 LYS 517 HG3 0.02 0.04 -0.10 -0.04 1.46 1.37 2psqA1 LYS 517 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 2psqA1 LYS 517 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 2psqA1 LYS 517 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 2psqA1 LYS 517 HE3 0.05 0.04 -0.09 -0.04 2.99 2.94 2psqA1 MET 518 H 0.03 0.79 0.44 -0.55 8.47 9.18 2psqA1 MET 518 HA 0.11 0.23 0.75 -0.75 4.52 4.86 2psqA1 MET 518 HB2 0.22 -0.03 0.13 -0.04 2.15 2.43 2psqA1 MET 518 HB3 0.18 0.01 -0.17 -0.04 2.03 2.01 2psqA1 MET 518 HG2 0.00 0.10 -0.10 -0.04 2.63 2.60 2psqA1 MET 518 HG3 0.06 0.05 -0.31 -0.04 2.56 2.31 2psqA1 MET 518 HE3 -0.30 0.01 -0.19 -0.04 2.10 1.58 2psqA1 LEU 519 H 0.08 0.19 0.18 -0.55 8.37 8.27 2psqA1 LEU 519 HA 0.04 0.03 0.69 -0.75 4.35 4.35 2psqA1 LEU 519 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 2psqA1 LEU 519 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 2psqA1 LEU 519 HG 0.04 0.02 0.03 -0.04 1.64 1.68 2psqA1 LEU 519 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 2psqA1 LEU 519 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 2psqA1 LYS 520 H 0.03 0.06 0.12 -0.55 8.42 8.07 2psqA1 LYS 520 HA 0.02 0.16 0.44 -0.75 4.32 4.18 2psqA1 LYS 520 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.76 2psqA1 LYS 520 HB3 0.01 -0.06 0.06 -0.04 1.79 1.75 2psqA1 LYS 520 HG2 -0.01 0.09 -0.18 -0.04 1.46 1.32 2psqA1 LYS 520 HG3 0.01 -0.18 -0.26 -0.04 1.46 0.99 2psqA1 LYS 520 HD2 -0.04 0.07 -0.34 -0.04 1.69 1.34 2psqA1 LYS 520 HD3 0.00 -0.03 -0.21 -0.04 1.68 1.40 2psqA1 LYS 520 HE2 -0.01 -0.19 -0.01 -0.04 2.99 2.74 2psqA1 LYS 520 HE3 -0.03 0.09 0.04 -0.04 2.99 3.05 2psqA1 ASP 521 H 0.01 0.17 0.13 -0.55 8.40 8.16 2psqA1 ASP 521 HA 0.02 0.13 0.39 -0.75 4.63 4.41 2psqA1 ASP 521 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2psqA1 ASP 521 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2psqA1 ASP 522 H 0.01 0.02 -0.29 -0.55 8.40 7.59 2psqA1 ASP 522 HA 0.01 0.30 0.90 -0.75 4.63 5.08 2psqA1 ASP 522 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 2psqA1 ASP 522 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 2psqA1 ALA 523 H 0.02 0.39 -0.46 -0.55 8.40 7.80 2psqA1 ALA 523 HA 0.02 -0.00 0.39 -0.75 4.34 4.00 2psqA1 ALA 523 HB3 0.02 -0.02 0.06 -0.04 1.41 1.42 2psqA1 THR 524 H 0.02 0.02 0.21 -0.55 8.28 7.98 2psqA1 THR 524 HA 0.01 0.31 0.81 -0.75 4.39 4.76 2psqA1 THR 524 HB 0.01 -0.04 0.20 -0.04 4.32 4.45 2psqA1 THR 524 HG23 0.01 0.06 0.02 -0.04 1.22 1.28 2psqA1 GLU 525 H 0.00 0.23 0.18 -0.55 8.60 8.46 2psqA1 GLU 525 HA 0.00 0.14 0.44 -0.75 4.29 4.12 2psqA1 GLU 525 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 2psqA1 GLU 525 HB3 -0.00 -0.03 0.17 -0.04 1.99 2.09 2psqA1 GLU 525 HG2 -0.01 -0.02 -0.27 -0.04 2.34 2.00 2psqA1 GLU 525 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2psqA1 LYS 526 H -0.00 0.10 -0.09 -0.55 8.42 7.88 2psqA1 LYS 526 HA -0.01 0.10 0.40 -0.75 4.32 4.06 2psqA1 LYS 526 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.89 2psqA1 LYS 526 HB3 -0.01 0.07 -0.09 -0.04 1.79 1.72 2psqA1 LYS 526 HG2 -0.01 0.00 0.04 -0.04 1.46 1.44 2psqA1 LYS 526 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2psqA1 LYS 526 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 2psqA1 LYS 526 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.62 2psqA1 LYS 526 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2psqA1 LYS 526 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2psqA1 ASP 527 H 0.01 0.08 -0.39 -0.55 8.40 7.56 2psqA1 ASP 527 HA 0.01 0.11 0.45 -0.75 4.63 4.45 2psqA1 ASP 527 HB2 0.02 0.17 0.20 -0.04 2.71 3.06 2psqA1 ASP 527 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 2psqA1 LEU 528 H 0.00 0.36 -0.20 -0.55 8.37 7.99 2psqA1 LEU 528 HA 0.01 0.03 0.43 -0.75 4.35 4.07 2psqA1 LEU 528 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 2psqA1 LEU 528 HB3 -0.00 0.20 0.23 -0.04 1.64 2.03 2psqA1 LEU 528 HG -0.00 0.00 -0.21 -0.04 1.64 1.39 2psqA1 LEU 528 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2psqA1 LEU 528 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2psqA1 SER 529 H -0.01 0.42 -0.01 -0.55 8.46 8.32 2psqA1 SER 529 HA -0.01 0.06 0.46 -0.75 4.49 4.24 2psqA1 SER 529 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 2psqA1 SER 529 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 2psqA1 ASP 530 H -0.01 0.36 -0.45 -0.55 8.40 7.75 2psqA1 ASP 530 HA -0.03 0.08 0.57 -0.75 4.63 4.50 2psqA1 ASP 530 HB2 -0.01 0.09 0.23 -0.04 2.71 2.99 2psqA1 ASP 530 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 2psqA1 LEU 531 H -0.00 0.56 -0.00 -0.55 8.37 8.38 2psqA1 LEU 531 HA -0.00 -0.01 0.38 -0.75 4.35 3.96 2psqA1 LEU 531 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 2psqA1 LEU 531 HB3 0.01 0.11 0.14 -0.04 1.64 1.85 2psqA1 LEU 531 HG 0.01 0.00 -0.20 -0.04 1.64 1.42 2psqA1 LEU 531 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 2psqA1 LEU 531 HD23 0.04 0.03 -0.14 -0.04 0.89 0.77 2psqA1 VAL 532 H -0.01 0.50 -0.21 -0.55 8.24 7.96 2psqA1 VAL 532 HA -0.03 0.03 0.37 -0.75 4.13 3.75 2psqA1 VAL 532 HB -0.02 0.08 0.16 -0.04 2.12 2.30 2psqA1 VAL 532 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2psqA1 VAL 532 HG23 -0.01 0.07 0.03 -0.04 0.95 1.00 2psqA1 SER 533 H -0.03 0.54 -0.13 -0.55 8.46 8.30 2psqA1 SER 533 HA -0.04 -0.04 0.36 -0.75 4.49 4.01 2psqA1 SER 533 HB2 -0.04 0.10 0.24 -0.04 3.95 4.21 2psqA1 SER 533 HB3 -0.04 0.02 -0.00 -0.04 3.93 3.87 2psqA1 GLU 534 H -0.03 0.70 -0.23 -0.55 8.60 8.49 2psqA1 GLU 534 HA -0.03 0.11 0.31 -0.75 4.29 3.93 2psqA1 GLU 534 HB2 -0.01 -0.01 -0.00 -0.04 2.09 2.03 2psqA1 GLU 534 HB3 -0.02 0.11 0.11 -0.04 1.99 2.15 2psqA1 GLU 534 HG2 -0.01 0.05 -0.33 -0.04 2.34 2.01 2psqA1 GLU 534 HG3 0.04 -0.08 -0.19 -0.04 2.34 2.08 2psqA1 MET 535 H -0.06 0.58 -0.26 -0.55 8.47 8.17 2psqA1 MET 535 HA -0.15 -0.04 0.40 -0.75 4.52 3.98 2psqA1 MET 535 HB2 -0.07 -0.03 0.08 -0.04 2.15 2.09 2psqA1 MET 535 HB3 -0.08 0.21 0.21 -0.04 2.03 2.33 2psqA1 MET 535 HG2 -0.21 -0.01 -0.36 -0.04 2.63 2.01 2psqA1 MET 535 HG3 -0.20 -0.04 -0.05 -0.04 2.56 2.23 2psqA1 MET 535 HE3 -0.04 0.01 -0.07 -0.04 2.10 1.95 2psqA1 GLU 536 H -0.10 0.58 -0.05 -0.55 8.60 8.49 2psqA1 GLU 536 HA -0.16 -0.00 0.36 -0.75 4.29 3.73 2psqA1 GLU 536 HB2 -0.07 0.11 0.11 -0.04 2.09 2.20 2psqA1 GLU 536 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.82 2psqA1 GLU 536 HG2 -0.06 0.14 -0.04 -0.04 2.34 2.34 2psqA1 GLU 536 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.16 2psqA1 MET 537 H -0.09 0.62 -0.21 -0.55 8.47 8.23 2psqA1 MET 537 HA -0.08 -0.00 0.41 -0.75 4.52 4.10 2psqA1 MET 537 HB2 -0.06 0.18 0.11 -0.04 2.15 2.34 2psqA1 MET 537 HB3 -0.06 -0.05 -0.12 -0.04 2.03 1.76 2psqA1 MET 537 HG2 -0.05 -0.09 -0.05 -0.04 2.63 2.40 2psqA1 MET 537 HG3 -0.04 0.21 -0.11 -0.04 2.56 2.58 2psqA1 MET 537 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.93 2psqA1 MET 538 H -0.19 0.50 -0.20 -0.55 8.47 8.03 2psqA1 MET 538 HA -0.37 0.01 0.45 -0.75 4.52 3.87 2psqA1 MET 538 HB2 -0.29 0.17 0.14 -0.04 2.15 2.13 2psqA1 MET 538 HB3 -0.32 -0.11 0.06 -0.04 2.03 1.62 2psqA1 MET 538 HG2 -0.53 -0.03 0.01 -0.04 2.63 2.04 2psqA1 MET 538 HG3 -0.18 0.22 0.06 -0.04 2.56 2.62 2psqA1 MET 538 HE3 -0.12 -0.00 -0.19 -0.04 2.10 1.75 2psqA1 LYS 539 H -0.31 0.33 -0.43 -0.55 8.42 7.46 2psqA1 LYS 539 HA -0.61 0.04 0.40 -0.75 4.32 3.40 2psqA1 LYS 539 HB2 -0.21 0.20 0.09 -0.04 1.87 1.91 2psqA1 LYS 539 HB3 -0.12 -0.08 -0.03 -0.04 1.79 1.51 2psqA1 LYS 539 HG2 -1.76 -0.04 -0.07 -0.04 1.46 -0.45 2psqA1 LYS 539 HG3 -0.64 0.24 -0.04 -0.04 1.46 0.98 2psqA1 LYS 539 HD2 -0.20 -0.01 -0.05 -0.04 1.69 1.39 2psqA1 LYS 539 HD3 -0.17 -0.06 -0.07 -0.04 1.68 1.34 2psqA1 LYS 539 HE2 -0.48 -0.02 -0.12 -0.04 2.99 2.32 2psqA1 LYS 539 HE3 -0.31 0.02 -0.21 -0.04 2.99 2.45 2psqA1 MET 540 H -0.11 0.30 -0.34 -0.55 8.47 7.77 2psqA1 MET 540 HA 0.02 0.03 0.50 -0.75 4.52 4.32 2psqA1 MET 540 HB2 -0.05 0.14 0.08 -0.04 2.15 2.28 2psqA1 MET 540 HB3 -0.01 -0.07 0.08 -0.04 2.03 1.98 2psqA1 MET 540 HG2 -0.05 0.27 0.07 -0.04 2.63 2.88 2psqA1 MET 540 HG3 -0.03 -0.09 -0.00 -0.04 2.56 2.40 2psqA1 MET 540 HE3 0.03 0.03 -0.22 -0.04 2.10 1.90 2psqA1 ILE 541 H -0.09 0.26 -0.39 -0.55 8.25 7.47 2psqA1 ILE 541 HA 0.02 0.03 0.75 -0.75 4.18 4.23 2psqA1 ILE 541 HB -0.20 0.04 0.13 -0.04 1.89 1.82 2psqA1 ILE 541 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.29 2psqA1 ILE 541 HG13 -0.10 0.17 -0.09 -0.04 1.21 1.15 2psqA1 ILE 541 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 2psqA1 ILE 541 HD13 -0.23 -0.04 -0.14 -0.04 0.88 0.43 2psqA1 GLY 542 H 0.18 0.09 0.12 -0.55 8.43 8.28 2psqA1 GLY 542 HA2 0.16 0.06 0.32 -0.51 4.01 4.03 2psqA1 GLY 542 HA3 0.29 -0.02 0.28 -0.51 4.01 4.05 2psqA1 LYS 543 H 0.08 0.06 0.14 -0.55 8.42 8.15 2psqA1 LYS 543 HA 0.03 0.09 0.41 -0.75 4.32 4.09 2psqA1 HIS 544 H -0.00 0.31 0.17 -0.55 8.41 8.33 2psqA1 HIS 544 HA -0.26 0.09 0.68 -0.75 4.63 4.38 2psqA1 HIS 544 HB2 -0.87 0.17 -0.28 -0.04 3.26 2.24 2psqA1 HIS 544 HB3 -0.19 0.01 -0.08 -0.04 3.20 2.90 2psqA1 HIS 544 HD2 -0.73 0.06 -0.00 -0.04 6.97 6.25 2psqA1 HIS 544 HE1 -0.09 0.05 -0.07 -0.04 7.75 7.60 2psqA1 LYS 545 H -0.63 0.16 0.10 -0.55 8.42 7.49 2psqA1 LYS 545 HA -0.08 0.07 0.38 -0.75 4.32 3.94 2psqA1 LYS 545 HB2 -0.22 0.01 0.13 -0.04 1.87 1.75 2psqA1 LYS 545 HB3 -0.23 -0.03 0.11 -0.04 1.79 1.60 2psqA1 LYS 545 HG2 -0.03 0.03 -0.17 -0.04 1.46 1.25 2psqA1 LYS 545 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2psqA1 LYS 545 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 2psqA1 LYS 545 HD3 -0.07 0.00 0.01 -0.04 1.68 1.58 2psqA1 LYS 545 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 2psqA1 LYS 545 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2psqA1 ASN 546 H 0.66 0.03 -0.24 -0.55 8.53 8.43 2psqA1 ASN 546 HA 0.06 0.31 0.88 -0.75 4.76 5.26 2psqA1 ASN 546 HB2 0.06 -0.11 0.19 -0.04 2.88 2.97 2psqA1 ASN 546 HB3 0.02 0.06 0.21 -0.04 2.79 3.05 2psqA1 ASN 546 HD21 0.02 -0.08 0.00 -0.04 7.03 6.92 2psqA1 ASN 546 HD22 0.01 0.39 0.08 -0.04 7.74 8.18 2psqA1 ILE 547 H 0.09 0.54 -0.37 -0.55 8.25 7.97 2psqA1 ILE 547 HA 0.14 0.02 0.78 -0.75 4.18 4.37 2psqA1 ILE 547 HB 0.11 -0.02 -0.08 -0.04 1.89 1.86 2psqA1 ILE 547 HG12 0.17 -0.01 0.07 -0.04 1.49 1.68 2psqA1 ILE 547 HG13 -0.01 -0.04 -0.57 -0.04 1.21 0.54 2psqA1 ILE 547 HG23 0.13 0.01 -0.32 -0.04 0.93 0.71 2psqA1 ILE 547 HD13 0.11 0.03 -0.08 -0.04 0.88 0.91 2psqA1 ILE 548 H 0.22 0.67 0.12 -0.55 8.25 8.70 2psqA1 ILE 548 HA 0.06 0.00 0.48 -0.75 4.18 3.96 2psqA1 ILE 548 HB 0.28 -0.01 0.19 -0.04 1.89 2.31 2psqA1 ILE 548 HG12 0.09 0.05 -0.37 -0.04 1.49 1.22 2psqA1 ILE 548 HG13 0.07 -0.10 -0.13 -0.04 1.21 1.02 2psqA1 ILE 548 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2psqA1 ILE 548 HD13 0.02 0.03 -0.20 -0.04 0.88 0.69 2psqA1 ASN 549 H 0.03 0.10 0.26 -0.55 8.53 8.36 2psqA1 ASN 549 HA -0.07 0.23 0.85 -0.75 4.76 5.02 2psqA1 ASN 549 HB2 0.03 -0.08 0.12 -0.04 2.88 2.91 2psqA1 ASN 549 HB3 0.05 0.16 0.00 -0.04 2.79 2.96 2psqA1 ASN 549 HD21 0.03 0.19 -0.17 -0.04 7.03 7.04 2psqA1 ASN 549 HD22 -0.01 0.12 -0.05 -0.04 7.74 7.76 2psqA1 LEU 550 H -0.09 0.27 0.15 -0.55 8.37 8.15 2psqA1 LEU 550 HA -0.06 0.01 0.56 -0.75 4.35 4.10 2psqA1 LEU 550 HB2 -0.32 -0.04 0.01 -0.04 1.64 1.25 2psqA1 LEU 550 HB3 -0.41 0.11 0.02 -0.04 1.64 1.32 2psqA1 LEU 550 HG -0.29 0.02 -0.32 -0.04 1.64 1.01 2psqA1 LEU 550 HD13 -0.17 0.03 0.01 -0.04 0.93 0.75 2psqA1 LEU 550 HD23 -1.45 0.01 -0.18 -0.04 0.89 -0.76 2psqA1 LEU 551 H 0.05 0.78 0.52 -0.55 8.37 9.17 2psqA1 LEU 551 HA 0.21 0.15 0.90 -0.75 4.35 4.86 2psqA1 LEU 551 HB2 -0.01 0.01 -0.15 -0.04 1.64 1.45 2psqA1 LEU 551 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 2psqA1 LEU 551 HG 0.03 0.02 -0.28 -0.04 1.64 1.37 2psqA1 LEU 551 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2psqA1 LEU 551 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 2psqA1 GLY 552 H 0.09 0.43 0.38 -0.55 8.43 8.79 2psqA1 GLY 552 HA2 0.43 0.20 0.45 -0.51 4.01 4.59 2psqA1 GLY 552 HA3 0.15 0.05 0.40 -0.51 4.01 4.10 2psqA1 ALA 553 H 0.25 0.55 0.23 -0.55 8.40 8.88 2psqA1 ALA 553 HA 0.12 0.17 0.73 -0.75 4.34 4.61 2psqA1 ALA 553 HB3 0.07 0.01 -0.09 -0.04 1.41 1.35 2psqA1 CYS 554 H 0.15 0.54 0.29 -0.55 8.50 8.93 2psqA1 CYS 554 HA 0.10 0.12 0.89 -0.75 4.58 4.93 2psqA1 CYS 554 HB2 0.04 -0.03 0.26 -0.04 2.97 3.19 2psqA1 CYS 554 HB3 -0.00 0.04 0.08 -0.04 2.97 3.04 2psqA1 THR 555 H 0.03 0.12 0.08 -0.55 8.28 7.97 2psqA1 THR 555 HA -0.02 0.22 0.96 -0.75 4.39 4.80 2psqA1 THR 555 HB 0.01 0.06 0.05 -0.04 4.32 4.40 2psqA1 THR 555 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.93 2psqA1 GLN 556 H -0.01 0.04 0.03 -0.55 8.47 7.98 2psqA1 GLN 556 HA -0.02 0.27 1.02 -0.75 4.36 4.88 2psqA1 GLN 556 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.09 2psqA1 GLN 556 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2psqA1 GLN 556 HG2 0.01 -0.14 -0.11 -0.04 2.40 2.13 2psqA1 GLN 556 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 2psqA1 GLN 556 HE21 0.01 0.59 -0.17 -0.04 6.97 7.36 2psqA1 GLN 556 HE22 0.02 -0.27 -0.24 -0.04 7.69 7.15 2psqA1 ASP 557 H -0.02 0.15 0.12 -0.55 8.40 8.10 2psqA1 ASP 557 HA -0.03 -0.01 0.35 -0.75 4.63 4.19 2psqA1 ASP 557 HB2 -0.03 0.09 0.04 -0.04 2.71 2.77 2psqA1 ASP 557 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.75 2psqA1 GLY 558 H -0.05 0.15 -0.07 -0.55 8.43 7.91 2psqA1 GLY 558 HA2 -0.07 -0.04 0.24 -0.51 4.01 3.64 2psqA1 GLY 558 HA3 -0.11 0.23 0.66 -0.51 4.01 4.27 2psqA1 PRO 559 HA -0.09 -0.01 0.47 -0.51 4.44 4.31 2psqA1 PRO 559 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.27 2psqA1 PRO 559 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2psqA1 PRO 559 HG2 -0.61 0.05 0.01 -0.04 2.03 1.44 2psqA1 PRO 559 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2psqA1 PRO 559 HD2 -0.16 0.13 0.19 -0.04 3.68 3.80 2psqA1 PRO 559 HD3 -0.07 0.08 0.14 -0.04 3.65 3.76 2psqA1 LEU 560 H -0.05 0.00 0.18 -0.55 8.37 7.96 2psqA1 LEU 560 HA -0.08 0.36 0.61 -0.75 4.35 4.48 2psqA1 LEU 560 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 2psqA1 LEU 560 HB3 0.01 -0.13 0.17 -0.04 1.64 1.65 2psqA1 LEU 560 HG 0.04 -0.02 -0.36 -0.04 1.64 1.26 2psqA1 LEU 560 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 2psqA1 LEU 560 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 2psqA1 TYR 561 H 0.06 0.51 0.34 -0.55 8.29 8.65 2psqA1 TYR 561 HA 0.02 0.28 0.94 -0.75 4.56 5.04 2psqA1 TYR 561 HB2 0.05 -0.11 0.16 -0.04 3.06 3.12 2psqA1 TYR 561 HB3 0.03 -0.04 -0.12 -0.04 2.98 2.81 2psqA1 TYR 561 HD2 0.04 0.10 -0.19 -0.04 7.15 7.05 2psqA1 TYR 561 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.71 2psqA1 VAL 562 H 0.10 0.66 0.26 -0.55 8.24 8.70 2psqA1 VAL 562 HA 0.04 0.19 0.97 -0.75 4.13 4.58 2psqA1 VAL 562 HB 0.02 -0.10 0.22 -0.04 2.12 2.22 2psqA1 VAL 562 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 2psqA1 VAL 562 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 2psqA1 ILE 563 H 0.04 0.61 0.16 -0.55 8.25 8.50 2psqA1 ILE 563 HA -0.02 0.20 0.79 -0.75 4.18 4.41 2psqA1 ILE 563 HB -0.03 -0.10 0.05 -0.04 1.89 1.77 2psqA1 ILE 563 HG12 -0.00 -0.01 -0.27 -0.04 1.49 1.17 2psqA1 ILE 563 HG13 0.07 -0.00 -0.33 -0.04 1.21 0.91 2psqA1 ILE 563 HG23 -0.14 0.01 -0.20 -0.04 0.93 0.56 2psqA1 ILE 563 HD13 -0.05 0.01 -0.25 -0.04 0.88 0.54 2psqA1 VAL 564 H -0.00 0.65 0.37 -0.55 8.24 8.71 2psqA1 VAL 564 HA 0.00 0.16 1.04 -0.75 4.13 4.58 2psqA1 VAL 564 HB 0.01 0.01 -0.04 -0.04 2.12 2.06 2psqA1 VAL 564 HG13 -0.02 0.00 -0.31 -0.04 0.97 0.61 2psqA1 VAL 564 HG23 0.03 0.05 -0.18 -0.04 0.95 0.81 2psqA1 GLU 565 H 0.03 0.37 0.18 -0.55 8.60 8.63 2psqA1 GLU 565 HA 0.05 0.05 0.51 -0.75 4.29 4.14 2psqA1 GLU 565 HB2 0.03 -0.09 0.10 -0.04 2.09 2.09 2psqA1 GLU 565 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 2psqA1 GLU 565 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 2psqA1 GLU 565 HG3 0.03 0.34 0.17 -0.04 2.34 2.84 2psqA1 TYR 566 H 0.15 0.20 0.23 -0.55 8.29 8.32 2psqA1 TYR 566 HA -0.01 0.10 0.54 -0.75 4.56 4.43 2psqA1 TYR 566 HB2 -0.02 -0.04 -0.28 -0.04 3.06 2.68 2psqA1 TYR 566 HB3 -0.02 0.13 0.05 -0.04 2.98 3.10 2psqA1 TYR 566 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.98 2psqA1 TYR 566 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 2psqA1 ALA 567 H -0.41 0.24 -0.07 -0.55 8.40 7.61 2psqA1 ALA 567 HA -0.30 0.05 0.69 -0.75 4.34 4.02 2psqA1 ALA 567 HB3 -0.15 0.03 -0.26 -0.04 1.41 0.99 2psqA1 SER 568 H -0.58 0.09 0.00 -0.55 8.46 7.42 2psqA1 SER 568 HA -0.64 0.05 0.28 -0.75 4.49 3.43 2psqA1 SER 568 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 2psqA1 SER 568 HB3 -0.05 -0.01 0.10 -0.04 3.93 3.93 2psqA1 LYS 569 H -0.15 0.28 -0.25 -0.55 8.42 7.74 2psqA1 LYS 569 HA 0.00 0.18 0.76 -0.75 4.32 4.50 2psqA1 LYS 569 HB2 -0.06 0.21 -0.02 -0.04 1.87 1.96 2psqA1 LYS 569 HB3 0.15 -0.01 0.10 -0.04 1.79 1.98 2psqA1 LYS 569 HG2 0.05 0.01 -0.08 -0.04 1.46 1.39 2psqA1 LYS 569 HG3 -0.01 -0.17 -0.19 -0.04 1.46 1.05 2psqA1 LYS 569 HD2 0.08 0.04 -0.05 -0.04 1.69 1.72 2psqA1 LYS 569 HD3 0.26 0.02 -0.03 -0.04 1.68 1.88 2psqA1 LYS 569 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 2psqA1 LYS 569 HE3 0.04 -0.01 0.08 -0.04 2.99 3.06 2psqA1 GLY 570 H -0.11 0.33 -0.17 -0.55 8.43 7.94 2psqA1 GLY 570 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 2psqA1 GLY 570 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 2psqA1 ASN 571 H -0.00 0.04 0.19 -0.55 8.53 8.21 2psqA1 ASN 571 HA -0.04 0.38 0.73 -0.75 4.76 5.08 2psqA1 ASN 571 HB2 -0.02 0.12 0.21 -0.04 2.88 3.15 2psqA1 ASN 571 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 2psqA1 ASN 571 HD21 0.02 0.00 0.07 -0.04 7.03 7.08 2psqA1 ASN 571 HD22 0.00 0.02 0.13 -0.04 7.74 7.85 2psqA1 LEU 572 H -0.05 0.72 0.30 -0.55 8.37 8.79 2psqA1 LEU 572 HA -0.02 0.10 0.28 -0.75 4.35 3.95 2psqA1 LEU 572 HB2 -0.09 0.01 -0.02 -0.04 1.64 1.50 2psqA1 LEU 572 HB3 -0.02 0.03 0.16 -0.04 1.64 1.77 2psqA1 LEU 572 HG 0.02 -0.02 -0.26 -0.04 1.64 1.33 2psqA1 LEU 572 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.79 2psqA1 LEU 572 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2psqA1 ARG 573 H 0.03 0.18 -0.36 -0.55 8.46 7.76 2psqA1 ARG 573 HA 0.07 0.08 0.28 -0.75 4.34 4.01 2psqA1 ARG 573 HB2 0.07 -0.17 -0.10 -0.04 1.90 1.66 2psqA1 ARG 573 HB3 0.05 -0.07 0.00 -0.04 1.80 1.74 2psqA1 ARG 573 HG2 0.08 0.10 -0.23 -0.04 1.67 1.57 2psqA1 ARG 573 HG3 0.12 0.06 -0.03 -0.04 1.67 1.78 2psqA1 ARG 573 HD2 0.10 -0.13 -0.03 -0.04 3.22 3.12 2psqA1 ARG 573 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.19 2psqA1 GLU 574 H 0.05 0.06 -0.16 -0.55 8.60 8.01 2psqA1 GLU 574 HA 0.04 0.07 0.38 -0.75 4.29 4.03 2psqA1 GLU 574 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2psqA1 GLU 574 HB3 0.04 0.10 -0.05 -0.04 1.99 2.03 2psqA1 GLU 574 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2psqA1 GLU 574 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 2psqA1 TYR 575 H 0.16 0.39 -0.30 -0.55 8.29 7.98 2psqA1 TYR 575 HA -0.02 0.05 0.31 -0.75 4.56 4.15 2psqA1 TYR 575 HB2 -0.03 0.12 -0.11 -0.04 3.06 3.01 2psqA1 TYR 575 HB3 -0.03 0.00 0.07 -0.04 2.98 2.98 2psqA1 TYR 575 HD2 -0.04 0.06 -0.16 -0.04 7.15 6.97 2psqA1 TYR 575 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.63 2psqA1 LEU 576 H 0.14 0.64 -0.21 -0.55 8.37 8.39 2psqA1 LEU 576 HA -0.08 0.01 0.40 -0.75 4.35 3.94 2psqA1 LEU 576 HB2 0.03 0.08 -0.08 -0.04 1.64 1.64 2psqA1 LEU 576 HB3 -0.02 -0.09 -0.22 -0.04 1.64 1.27 2psqA1 LEU 576 HG 0.17 0.10 -0.03 -0.04 1.64 1.83 2psqA1 LEU 576 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 2psqA1 LEU 576 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 2psqA1 ARG 577 H 0.01 0.50 -0.02 -0.55 8.46 8.40 2psqA1 ARG 577 HA -0.02 0.19 0.46 -0.75 4.34 4.22 2psqA1 ARG 577 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 2psqA1 ARG 577 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 2psqA1 ARG 577 HG2 0.01 0.07 0.10 -0.04 1.67 1.81 2psqA1 ARG 577 HG3 0.03 0.04 0.13 -0.04 1.67 1.84 2psqA1 ARG 577 HD2 0.04 -0.13 -0.06 -0.04 3.22 3.03 2psqA1 ARG 577 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 2psqA1 ALA 578 H -0.05 0.49 -0.39 -0.55 8.40 7.90 2psqA1 ALA 578 HA -0.04 -0.01 0.44 -0.75 4.34 3.96 2psqA1 ALA 578 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2psqA1 ARG 579 H -0.13 0.38 -0.51 -0.55 8.46 7.64 2psqA1 ARG 579 HA -0.11 0.14 0.37 -0.75 4.34 3.99 2psqA1 ARG 579 HB2 -0.14 -0.09 -0.01 -0.04 1.90 1.62 2psqA1 ARG 579 HB3 -0.16 0.02 -0.20 -0.04 1.80 1.42 2psqA1 ARG 579 HG2 -0.36 0.37 0.14 -0.04 1.67 1.78 2psqA1 ARG 579 HG3 -0.46 -0.17 -0.10 -0.04 1.67 0.90 2psqA1 ARG 579 HD2 -0.25 -0.03 -0.42 -0.04 3.22 2.48 2psqA1 ARG 579 HD3 -0.46 0.11 -0.16 -0.04 3.22 2.66 2psqA1 ARG 580 H -0.06 0.34 -0.48 -0.55 8.46 7.70 2psqA1 ARG 580 HA -0.05 0.03 0.60 -0.75 4.34 4.17 2psqA1 ARG 580 HB2 -0.03 0.08 0.13 -0.04 1.90 2.03 2psqA1 ARG 580 HB3 -0.03 -0.00 0.04 -0.04 1.80 1.77 2psqA1 ARG 580 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.53 2psqA1 ARG 580 HG3 -0.04 0.14 0.13 -0.04 1.67 1.85 2psqA1 ARG 580 HD2 -0.02 -0.03 0.11 -0.04 3.22 3.24 2psqA1 ARG 580 HD3 -0.02 -0.10 0.03 -0.04 3.22 3.10 2psqA1 PRO 581 HA -0.02 0.09 0.50 -0.51 4.44 4.49 2psqA1 PRO 581 HB2 -0.02 -0.00 0.05 -0.04 2.28 2.27 2psqA1 PRO 581 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.07 2psqA1 PRO 581 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.05 2psqA1 PRO 581 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2psqA1 PRO 581 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 2psqA1 PRO 581 HD3 -0.03 0.19 0.29 -0.04 3.65 4.05 2psqA1 PRO 582 HA -0.01 0.14 0.20 -0.51 4.44 4.26 2psqA1 PRO 582 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 2psqA1 PRO 582 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2psqA1 PRO 582 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2psqA1 PRO 582 HG3 -0.01 0.10 0.09 -0.04 2.03 2.16 2psqA1 PRO 582 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 2psqA1 PRO 582 HD3 -0.02 0.17 0.26 -0.04 3.65 4.01 2psqA1 PRO 594 HA -0.03 0.00 0.22 -0.51 4.44 4.12 2psqA1 GLU 595 H -0.05 -0.07 0.16 -0.55 8.60 8.09 2psqA1 GLU 595 HA -0.08 0.33 0.64 -0.75 4.29 4.42 2psqA1 GLU 595 HB2 -0.04 0.06 0.04 -0.04 2.09 2.11 2psqA1 GLU 595 HB3 -0.04 0.09 -0.16 -0.04 1.99 1.84 2psqA1 GLU 595 HG2 -0.03 -0.09 -0.12 -0.04 2.34 2.05 2psqA1 GLU 595 HG3 -0.03 -0.02 -0.26 -0.04 2.34 2.00 2psqA1 GLU 596 H -0.06 -0.01 0.15 -0.55 8.60 8.14 2psqA1 GLU 596 HA -0.03 0.03 0.63 -0.75 4.29 4.16 2psqA1 GLN 597 H -0.03 0.05 0.23 -0.55 8.47 8.17 2psqA1 GLN 597 HA -0.06 0.32 0.34 -0.75 4.36 4.21 2psqA1 MET 598 H -0.05 0.24 0.19 -0.55 8.47 8.31 2psqA1 MET 598 HA -0.03 0.08 0.70 -0.75 4.52 4.52 2psqA1 MET 598 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 2psqA1 MET 598 HB3 -0.05 -0.07 0.01 -0.04 2.03 1.88 2psqA1 MET 598 HG2 -0.10 0.10 -0.02 -0.04 2.63 2.57 2psqA1 MET 598 HG3 -0.07 0.04 -0.01 -0.04 2.56 2.47 2psqA1 MET 598 HE3 0.01 -0.03 -0.15 -0.04 2.10 1.89 2psqA1 THR 599 H -0.00 0.08 0.19 -0.55 8.28 8.00 2psqA1 THR 599 HA 0.05 0.26 0.75 -0.75 4.39 4.69 2psqA1 THR 599 HB 0.07 -0.04 0.16 -0.04 4.32 4.47 2psqA1 THR 599 HG23 0.02 0.06 -0.01 -0.04 1.22 1.26 2psqA1 PHE 600 H 0.21 0.22 0.18 -0.55 8.34 8.39 2psqA1 PHE 600 HA 0.06 0.16 0.41 -0.75 4.62 4.50 2psqA1 PHE 600 HB2 0.05 0.10 0.17 -0.04 3.15 3.42 2psqA1 PHE 600 HB3 0.04 -0.03 0.16 -0.04 3.06 3.18 2psqA1 PHE 600 HD2 0.12 0.10 0.01 -0.04 7.28 7.47 2psqA1 PHE 600 HE2 0.06 -0.02 0.03 -0.04 7.38 7.40 2psqA1 PHE 600 HZ 0.02 -0.08 0.01 -0.04 7.32 7.23 2psqA1 LYS 601 H 0.13 0.13 -0.11 -0.55 8.42 8.02 2psqA1 LYS 601 HA -0.11 0.08 0.36 -0.75 4.32 3.90 2psqA1 LYS 601 HB2 0.06 0.10 0.03 -0.04 1.87 2.03 2psqA1 LYS 601 HB3 0.03 -0.05 0.05 -0.04 1.79 1.77 2psqA1 LYS 601 HG2 -0.01 -0.02 -0.35 -0.04 1.46 1.03 2psqA1 LYS 601 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 2psqA1 LYS 601 HD2 0.02 0.08 -0.05 -0.04 1.69 1.70 2psqA1 LYS 601 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 2psqA1 LYS 601 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 2psqA1 LYS 601 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.95 2psqA1 ASP 602 H -0.02 0.05 -0.39 -0.55 8.40 7.50 2psqA1 ASP 602 HA -0.03 0.06 0.38 -0.75 4.63 4.28 2psqA1 ASP 602 HB2 -0.03 0.22 0.19 -0.04 2.71 3.05 2psqA1 ASP 602 HB3 -0.01 0.07 0.01 -0.04 2.70 2.72 2psqA1 LEU 603 H -0.15 0.49 -0.14 -0.55 8.37 8.03 2psqA1 LEU 603 HA -0.26 0.04 0.40 -0.75 4.35 3.77 2psqA1 LEU 603 HB2 -0.37 0.11 0.15 -0.04 1.64 1.48 2psqA1 LEU 603 HB3 -1.11 -0.05 -0.04 -0.04 1.64 0.39 2psqA1 LEU 603 HG -0.15 0.06 -0.06 -0.04 1.64 1.45 2psqA1 LEU 603 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.71 2psqA1 LEU 603 HD23 -0.27 0.01 -0.07 -0.04 0.89 0.52 2psqA1 VAL 604 H -0.29 0.55 -0.10 -0.55 8.24 7.84 2psqA1 VAL 604 HA 0.04 0.01 0.45 -0.75 4.13 3.88 2psqA1 VAL 604 HB -0.18 0.10 0.10 -0.04 2.12 2.10 2psqA1 VAL 604 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2psqA1 VAL 604 HG23 -0.64 0.08 -0.00 -0.04 0.95 0.34 2psqA1 SER 605 H -0.07 0.72 -0.08 -0.55 8.46 8.48 2psqA1 SER 605 HA 0.06 -0.01 0.40 -0.75 4.49 4.19 2psqA1 SER 605 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 2psqA1 SER 605 HB3 -0.01 0.12 0.18 -0.04 3.93 4.18 2psqA1 CYS 606 H -0.04 0.65 -0.15 -0.55 8.50 8.42 2psqA1 CYS 606 HA -0.00 -0.02 0.39 -0.75 4.58 4.20 2psqA1 CYS 606 HB2 -0.04 0.05 0.09 -0.04 2.97 3.02 2psqA1 CYS 606 HB3 -0.10 0.15 0.18 -0.04 2.97 3.16 2psqA1 THR 607 H -0.00 0.54 -0.21 -0.55 8.28 8.06 2psqA1 THR 607 HA 0.07 -0.02 0.35 -0.75 4.39 4.05 2psqA1 THR 607 HB 0.18 0.10 0.14 -0.04 4.32 4.70 2psqA1 THR 607 HG23 0.27 -0.03 -0.06 -0.04 1.22 1.36 2psqA1 TYR 608 H 0.22 0.65 -0.18 -0.55 8.29 8.42 2psqA1 TYR 608 HA 0.10 -0.04 0.42 -0.75 4.56 4.29 2psqA1 TYR 608 HB2 0.05 0.01 0.04 -0.04 3.06 3.12 2psqA1 TYR 608 HB3 0.03 0.17 0.20 -0.04 2.98 3.34 2psqA1 TYR 608 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2psqA1 TYR 608 HE2 0.03 0.04 -0.01 -0.04 6.85 6.86 2psqA1 GLN 609 H 0.12 0.67 -0.05 -0.55 8.47 8.67 2psqA1 GLN 609 HA -0.14 -0.02 0.42 -0.75 4.36 3.87 2psqA1 GLN 609 HB2 0.02 0.14 0.19 -0.04 2.15 2.46 2psqA1 GLN 609 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2psqA1 GLN 609 HG2 0.06 -0.06 0.07 -0.04 2.40 2.43 2psqA1 GLN 609 HG3 0.13 0.18 0.10 -0.04 2.39 2.77 2psqA1 GLN 609 HE21 0.01 0.13 -0.00 -0.04 6.97 7.07 2psqA1 GLN 609 HE22 0.06 0.02 -0.26 -0.04 7.69 7.46 2psqA1 LEU 610 H 0.07 0.46 -0.26 -0.55 8.37 8.09 2psqA1 LEU 610 HA 0.03 0.06 0.50 -0.75 4.35 4.19 2psqA1 LEU 610 HB2 0.19 0.15 0.08 -0.04 1.64 2.01 2psqA1 LEU 610 HB3 0.17 -0.09 -0.01 -0.04 1.64 1.66 2psqA1 LEU 610 HG 0.01 0.16 0.02 -0.04 1.64 1.78 2psqA1 LEU 610 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2psqA1 LEU 610 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 2psqA1 ALA 611 H 0.16 0.55 -0.12 -0.55 8.40 8.44 2psqA1 ALA 611 HA -0.34 -0.02 0.43 -0.75 4.34 3.66 2psqA1 ALA 611 HB3 -0.05 0.03 0.05 -0.04 1.41 1.41 2psqA1 ARG 612 H -0.22 0.61 -0.18 -0.55 8.46 8.11 2psqA1 ARG 612 HA -0.13 -0.03 0.41 -0.75 4.34 3.84 2psqA1 ARG 612 HB2 -0.17 0.23 0.18 -0.04 1.90 2.10 2psqA1 ARG 612 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.67 2psqA1 ARG 612 HG2 -0.62 -0.03 0.08 -0.04 1.67 1.06 2psqA1 ARG 612 HG3 -0.91 0.03 -0.01 -0.04 1.67 0.75 2psqA1 ARG 612 HD2 -0.08 -0.06 0.03 -0.04 3.22 3.07 2psqA1 ARG 612 HD3 -0.22 -0.00 -0.00 -0.04 3.22 2.96 2psqA1 GLY 613 H -0.12 0.45 -0.17 -0.55 8.43 8.04 2psqA1 GLY 613 HA2 -0.49 -0.02 0.41 -0.51 4.01 3.40 2psqA1 GLY 613 HA3 -0.14 0.20 0.37 -0.51 4.01 3.92 2psqA1 MET 614 H -0.25 0.56 -0.13 -0.55 8.47 8.10 2psqA1 MET 614 HA -0.33 0.03 0.48 -0.75 4.52 3.95 2psqA1 MET 614 HB2 -0.98 0.15 0.15 -0.04 2.15 1.43 2psqA1 MET 614 HB3 -2.36 -0.11 0.03 -0.04 2.03 -0.44 2psqA1 MET 614 HG2 -0.15 0.18 0.06 -0.04 2.63 2.68 2psqA1 MET 614 HG3 -0.26 -0.04 -0.00 -0.04 2.56 2.22 2psqA1 MET 614 HE3 -0.05 -0.04 0.05 -0.04 2.10 2.02 2psqA1 GLU 615 H -0.23 0.53 -0.23 -0.55 8.60 8.12 2psqA1 GLU 615 HA 0.02 -0.12 0.42 -0.75 4.29 3.86 2psqA1 GLU 615 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 2psqA1 GLU 615 HB3 -0.04 0.18 0.16 -0.04 1.99 2.26 2psqA1 GLU 615 HG2 0.02 0.05 -0.28 -0.04 2.34 2.09 2psqA1 GLU 615 HG3 0.03 -0.16 -0.07 -0.04 2.34 2.09 2psqA1 TYR 616 H -0.05 0.58 -0.11 -0.55 8.29 8.16 2psqA1 TYR 616 HA -0.04 0.01 0.40 -0.75 4.56 4.18 2psqA1 TYR 616 HB2 -0.13 -0.02 0.10 -0.04 3.06 2.96 2psqA1 TYR 616 HB3 -0.41 0.14 0.15 -0.04 2.98 2.81 2psqA1 TYR 616 HD2 -0.00 -0.01 -0.11 -0.04 7.15 6.99 2psqA1 TYR 616 HE2 0.05 0.07 -0.11 -0.04 6.85 6.82 2psqA1 LEU 617 H -0.06 0.61 -0.10 -0.55 8.37 8.28 2psqA1 LEU 617 HA -0.09 0.05 0.37 -0.75 4.35 3.93 2psqA1 LEU 617 HB2 -0.02 0.21 0.18 -0.04 1.64 1.97 2psqA1 LEU 617 HB3 -0.03 0.01 0.07 -0.04 1.64 1.66 2psqA1 LEU 617 HG 0.14 -0.00 -0.12 -0.04 1.64 1.61 2psqA1 LEU 617 HD13 0.20 0.01 -0.05 -0.04 0.93 1.05 2psqA1 LEU 617 HD23 0.24 -0.03 -0.09 -0.04 0.89 0.97 2psqA1 ALA 618 H -0.12 0.58 -0.23 -0.55 8.40 8.09 2psqA1 ALA 618 HA -0.10 0.06 0.48 -0.75 4.34 4.02 2psqA1 ALA 618 HB3 -0.16 -0.00 0.17 -0.04 1.41 1.38 2psqA1 SER 619 H -0.18 0.46 -0.26 -0.55 8.46 7.93 2psqA1 SER 619 HA -0.11 -0.01 0.53 -0.75 4.49 4.15 2psqA1 SER 619 HB2 -0.08 -0.07 0.15 -0.04 3.95 3.91 2psqA1 SER 619 HB3 -0.08 -0.02 0.14 -0.04 3.93 3.93 2psqA1 GLN 620 H -0.23 0.36 -0.49 -0.55 8.47 7.58 2psqA1 GLN 620 HA -0.14 0.12 0.73 -0.75 4.36 4.32 2psqA1 GLN 620 HB2 -0.18 0.10 0.16 -0.04 2.15 2.19 2psqA1 GLN 620 HB3 -0.11 0.02 0.19 -0.04 2.02 2.07 2psqA1 GLN 620 HG2 -1.00 0.22 -0.03 -0.04 2.40 1.54 2psqA1 GLN 620 HG3 -0.49 -0.07 0.01 -0.04 2.39 1.80 2psqA1 GLN 620 HE21 -0.06 -0.04 0.00 -0.04 6.97 6.83 2psqA1 GLN 620 HE22 -0.25 0.05 -0.29 -0.04 7.69 7.16 2psqA1 LYS 621 H -0.03 0.38 -0.45 -0.55 8.42 7.76 2psqA1 LYS 621 HA 0.17 0.02 0.34 -0.75 4.32 4.09 2psqA1 LYS 621 HB2 0.03 0.31 0.17 -0.04 1.87 2.34 2psqA1 LYS 621 HB3 0.07 -0.22 0.27 -0.04 1.79 1.86 2psqA1 LYS 621 HG2 0.05 -0.04 0.00 -0.04 1.46 1.44 2psqA1 LYS 621 HG3 0.01 0.08 -0.35 -0.04 1.46 1.16 2psqA1 LYS 621 HD2 0.02 0.07 -0.04 -0.04 1.69 1.70 2psqA1 LYS 621 HD3 0.03 -0.10 0.02 -0.04 1.68 1.59 2psqA1 LYS 621 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 2psqA1 LYS 621 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 2psqA1 CYS 622 H 0.08 0.43 -0.20 -0.55 8.50 8.26 2psqA1 CYS 622 HA 0.08 0.22 1.07 -0.75 4.58 5.19 2psqA1 CYS 622 HB2 0.04 0.08 -0.15 -0.04 2.97 2.90 2psqA1 CYS 622 HB3 0.06 0.05 0.01 -0.04 2.97 3.04 2psqA1 ILE 623 H 0.05 0.69 0.22 -0.55 8.25 8.67 2psqA1 ILE 623 HA 0.24 0.06 0.78 -0.75 4.18 4.50 2psqA1 ILE 623 HB 0.06 -0.07 -0.15 -0.04 1.89 1.69 2psqA1 ILE 623 HG12 -0.01 0.12 -0.12 -0.04 1.49 1.44 2psqA1 ILE 623 HG13 -0.10 -0.07 0.03 -0.04 1.21 1.03 2psqA1 ILE 623 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.65 2psqA1 ILE 623 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.65 2psqA1 HIS 624 H 0.24 0.10 0.08 -0.55 8.41 8.28 2psqA1 HIS 624 HA -0.02 0.16 0.47 -0.75 4.63 4.48 2psqA1 HIS 624 HB2 -0.00 0.08 0.03 -0.04 3.26 3.33 2psqA1 HIS 624 HB3 0.04 -0.12 0.08 -0.04 3.20 3.16 2psqA1 HIS 624 HD2 -0.51 0.01 -0.13 -0.04 6.97 6.30 2psqA1 HIS 624 HE1 -0.22 0.15 -0.08 -0.04 7.75 7.56 2psqA1 ARG 625 H 0.19 0.02 -0.03 -0.55 8.46 8.09 2psqA1 ARG 625 HA 0.02 -0.02 0.25 -0.75 4.34 3.83 2psqA1 ARG 625 HB2 -0.23 0.29 -0.08 -0.04 1.90 1.84 2psqA1 ARG 625 HB3 -0.35 -0.03 0.01 -0.04 1.80 1.38 2psqA1 ARG 625 HG2 -1.72 -0.08 -0.19 -0.04 1.67 -0.36 2psqA1 ARG 625 HG3 -0.46 -0.14 -0.82 -0.04 1.67 0.21 2psqA1 ARG 625 HD2 -0.31 -0.05 -0.15 -0.04 3.22 2.68 2psqA1 ARG 625 HD3 -0.26 0.54 -0.14 -0.04 3.22 3.31 2psqA1 ASP 626 H 0.54 0.09 -0.74 -0.55 8.40 7.75 2psqA1 ASP 626 HA 0.06 0.24 0.79 -0.75 4.63 4.96 2psqA1 ASP 626 HB2 -0.05 0.03 -0.16 -0.04 2.71 2.49 2psqA1 ASP 626 HB3 0.08 0.08 0.06 -0.04 2.70 2.88 2psqA1 LEU 627 H 0.16 0.05 -0.20 -0.55 8.37 7.83 2psqA1 LEU 627 HA -0.31 0.08 0.43 -0.75 4.35 3.80 2psqA1 LEU 627 HB2 0.11 -0.12 0.06 -0.04 1.64 1.65 2psqA1 LEU 627 HB3 0.23 0.04 -0.06 -0.04 1.64 1.80 2psqA1 LEU 627 HG 0.06 0.01 -0.18 -0.04 1.64 1.50 2psqA1 LEU 627 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.56 2psqA1 LEU 627 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 2psqA1 ALA 628 H -0.16 0.30 0.20 -0.55 8.40 8.19 2psqA1 ALA 628 HA 0.07 0.12 0.41 -0.75 4.34 4.19 2psqA1 ALA 628 HB3 -0.89 0.05 -0.09 -0.04 1.41 0.44 2psqA1 ALA 629 H 0.18 0.26 0.11 -0.55 8.40 8.41 2psqA1 ALA 629 HA 0.00 0.13 0.39 -0.75 4.34 4.10 2psqA1 ALA 629 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 2psqA1 ARG 630 H -0.06 0.15 -0.17 -0.55 8.46 7.83 2psqA1 ARG 630 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 2psqA1 ARG 630 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 2psqA1 ARG 630 HB3 -0.03 0.02 0.08 -0.04 1.80 1.83 2psqA1 ARG 630 HG2 -0.29 -0.12 -0.07 -0.04 1.67 1.16 2psqA1 ARG 630 HG3 -0.17 0.12 -0.29 -0.04 1.67 1.29 2psqA1 ARG 630 HD2 -0.09 -0.01 -0.05 -0.04 3.22 3.03 2psqA1 ARG 630 HD3 -0.22 0.01 -0.03 -0.04 3.22 2.94 2psqA1 ASN 631 H -0.12 0.34 -0.59 -0.55 8.53 7.62 2psqA1 ASN 631 HA -0.06 0.14 0.78 -0.75 4.76 4.87 2psqA1 ASN 631 HB2 -0.15 -0.00 0.16 -0.04 2.88 2.84 2psqA1 ASN 631 HB3 -0.09 0.12 0.18 -0.04 2.79 2.96 2psqA1 ASN 631 HD21 -0.10 -0.10 -0.00 -0.04 7.03 6.78 2psqA1 ASN 631 HD22 -0.08 0.61 0.14 -0.04 7.74 8.37 2psqA1 VAL 632 H -0.06 0.41 -0.19 -0.55 8.24 7.85 2psqA1 VAL 632 HA -0.07 0.23 1.01 -0.75 4.13 4.55 2psqA1 VAL 632 HB -0.06 -0.04 0.16 -0.04 2.12 2.14 2psqA1 VAL 632 HG13 -0.08 0.01 -0.24 -0.04 0.97 0.62 2psqA1 VAL 632 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 2psqA1 LEU 633 H -0.05 0.75 0.27 -0.55 8.37 8.79 2psqA1 LEU 633 HA -0.08 0.26 0.81 -0.75 4.35 4.58 2psqA1 LEU 633 HB2 -0.05 0.01 -0.08 -0.04 1.64 1.47 2psqA1 LEU 633 HB3 -0.09 0.00 -0.10 -0.04 1.64 1.42 2psqA1 LEU 633 HG -0.02 -0.02 -0.32 -0.04 1.64 1.24 2psqA1 LEU 633 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.75 2psqA1 LEU 633 HD23 -0.03 0.02 -0.29 -0.04 0.89 0.55 2psqA1 VAL 634 H -0.16 0.58 0.07 -0.55 8.24 8.18 2psqA1 VAL 634 HA -0.17 0.45 1.04 -0.75 4.13 4.70 2psqA1 VAL 634 HB -0.41 -0.01 -0.23 -0.04 2.12 1.43 2psqA1 VAL 634 HG13 -0.62 0.02 -0.24 -0.04 0.97 0.08 2psqA1 VAL 634 HG23 -0.39 -0.05 -0.21 -0.04 0.95 0.26 2psqA1 THR 635 H -0.11 0.52 0.17 -0.55 8.28 8.31 2psqA1 THR 635 HA -0.15 -0.02 0.44 -0.75 4.39 3.90 2psqA1 THR 635 HB -0.06 -0.06 0.22 -0.04 4.32 4.38 2psqA1 THR 635 HG23 -0.06 0.11 0.03 -0.04 1.22 1.25 2psqA1 GLU 636 H -0.06 0.17 0.19 -0.55 8.60 8.35 2psqA1 GLU 636 HA -0.02 0.15 0.43 -0.75 4.29 4.10 2psqA1 GLU 636 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.18 2psqA1 GLU 636 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 2psqA1 GLU 636 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2psqA1 GLU 636 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 2psqA1 ASN 637 H -0.02 -0.02 -0.31 -0.55 8.53 7.63 2psqA1 ASN 637 HA 0.00 0.25 0.71 -0.75 4.76 4.97 2psqA1 ASN 637 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.80 2psqA1 ASN 637 HB3 -0.00 0.07 0.12 -0.04 2.79 2.94 2psqA1 ASN 637 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 2psqA1 ASN 637 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 2psqA1 ASN 638 H -0.02 0.42 -0.64 -0.55 8.53 7.74 2psqA1 ASN 638 HA -0.10 0.10 0.13 -0.75 4.76 4.14 2psqA1 ASN 638 HB2 0.01 0.12 -0.10 -0.04 2.88 2.87 2psqA1 ASN 638 HB3 0.03 -0.02 0.08 -0.04 2.79 2.83 2psqA1 ASN 638 HD21 0.05 0.03 -0.10 -0.04 7.03 6.98 2psqA1 ASN 638 HD22 0.03 0.01 -0.27 -0.04 7.74 7.47 2psqA1 VAL 639 H -0.06 -0.11 -0.28 -0.55 8.24 7.23 2psqA1 VAL 639 HA -0.03 0.17 0.65 -0.75 4.13 4.17 2psqA1 VAL 639 HB -0.04 -0.16 0.04 -0.04 2.12 1.91 2psqA1 VAL 639 HG13 -0.02 0.04 -0.15 -0.04 0.97 0.80 2psqA1 VAL 639 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 2psqA1 MET 640 H -0.04 0.16 0.12 -0.55 8.47 8.16 2psqA1 MET 640 HA -0.11 0.18 0.65 -0.75 4.52 4.48 2psqA1 MET 640 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.11 2psqA1 MET 640 HB3 -0.06 -0.01 -0.06 -0.04 2.03 1.86 2psqA1 MET 640 HG2 -0.06 0.04 0.01 -0.04 2.63 2.59 2psqA1 MET 640 HG3 -0.05 0.02 0.06 -0.04 2.56 2.55 2psqA1 MET 640 HE3 -0.18 0.01 -0.18 -0.04 2.10 1.71 2psqA1 LYS 641 H -0.06 0.70 0.27 -0.55 8.42 8.78 2psqA1 LYS 641 HA 0.01 0.17 0.64 -0.75 4.32 4.39 2psqA1 LYS 641 HB2 -0.02 0.00 -0.08 -0.04 1.87 1.72 2psqA1 LYS 641 HB3 0.03 -0.03 -0.36 -0.04 1.79 1.39 2psqA1 LYS 641 HG2 0.02 0.07 -0.17 -0.04 1.46 1.34 2psqA1 LYS 641 HG3 -0.01 -0.01 -0.69 -0.04 1.46 0.70 2psqA1 LYS 641 HD2 -0.04 -0.11 -0.19 -0.04 1.69 1.31 2psqA1 LYS 641 HD3 -0.02 -0.05 -0.23 -0.04 1.68 1.34 2psqA1 LYS 641 HE2 -0.01 0.19 0.01 -0.04 2.99 3.15 2psqA1 LYS 641 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 2psqA1 ILE 642 H 0.04 0.52 0.08 -0.55 8.25 8.34 2psqA1 ILE 642 HA -0.07 0.05 0.58 -0.75 4.18 3.99 2psqA1 ILE 642 HB 0.10 0.03 0.24 -0.04 1.89 2.21 2psqA1 ILE 642 HG12 -0.08 -0.04 0.03 -0.04 1.49 1.36 2psqA1 ILE 642 HG13 -0.02 0.06 0.11 -0.04 1.21 1.33 2psqA1 ILE 642 HG23 -0.20 -0.00 -0.12 -0.04 0.93 0.57 2psqA1 ILE 642 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 2psqA1 ALA 643 H -0.08 0.72 0.44 -0.55 8.40 8.93 2psqA1 ALA 643 HA 0.21 0.16 0.89 -0.75 4.34 4.85 2psqA1 ALA 643 HB3 0.04 -0.04 -0.05 -0.04 1.41 1.31 2psqA1 ASP 644 H 0.08 0.11 0.09 -0.55 8.40 8.13 2psqA1 ASP 644 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 2psqA1 ASP 644 HB2 -0.04 0.19 -0.00 -0.04 2.71 2.81 2psqA1 ASP 644 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.69 2psqA1 PHE 645 H 0.28 0.16 -0.00 -0.55 8.34 8.22 2psqA1 PHE 645 HA -0.34 0.19 0.69 -0.75 4.62 4.40 2psqA1 PHE 645 HB2 -0.09 0.06 0.04 -0.04 3.15 3.12 2psqA1 PHE 645 HB3 -0.14 0.04 0.11 -0.04 3.06 3.04 2psqA1 PHE 645 HD2 -0.05 -0.08 -0.10 -0.04 7.28 7.01 2psqA1 PHE 645 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 2psqA1 PHE 645 HZ 0.07 0.01 -0.10 -0.04 7.32 7.26 2psqA1 GLY 646 H -0.06 0.07 -0.53 -0.55 8.43 7.35 2psqA1 GLY 646 HA2 -0.03 0.08 0.32 -0.51 4.01 3.87 2psqA1 GLY 646 HA3 -0.05 -0.01 0.22 -0.51 4.01 3.66 2psqA1 LEU 647 H -0.18 0.06 -0.31 -0.55 8.37 7.40 2psqA1 LEU 647 HA -0.11 0.21 0.88 -0.75 4.35 4.58 2psqA1 LEU 647 HB2 -0.16 0.02 -0.06 -0.04 1.64 1.40 2psqA1 LEU 647 HB3 -0.14 -0.03 -0.00 -0.04 1.64 1.43 2psqA1 LEU 647 HG -0.11 -0.11 -0.33 -0.04 1.64 1.05 2psqA1 LEU 647 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 2psqA1 LEU 647 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.68 2psqA1 ALA 648 H -0.18 -0.01 -0.24 -0.55 8.40 7.43 2psqA1 ALA 648 HA -0.16 0.19 0.49 -0.75 4.34 4.10 2psqA1 ALA 648 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.36 2psqA1 ARG 649 H -0.07 0.49 0.29 -0.55 8.46 8.62 2psqA1 ARG 649 HA -0.05 0.16 0.81 -0.75 4.34 4.50 2psqA1 ARG 649 HB2 -0.10 -0.11 -0.10 -0.04 1.90 1.55 2psqA1 ARG 649 HB3 -0.07 0.07 0.02 -0.04 1.80 1.78 2psqA1 ARG 649 HG2 -0.12 0.21 -0.59 -0.04 1.67 1.13 2psqA1 ARG 649 HG3 -0.13 -0.12 -0.09 -0.04 1.67 1.29 2psqA1 ARG 649 HD2 -0.09 0.19 0.10 -0.04 3.22 3.38 2psqA1 ARG 649 HD3 -0.07 0.02 0.05 -0.04 3.22 3.18 2psqA1 ASP 650 H -0.03 0.15 0.16 -0.55 8.40 8.14 2psqA1 ASP 650 HA 0.02 0.25 0.68 -0.75 4.63 4.83 2psqA1 ASP 650 HB2 -0.00 0.10 0.09 -0.04 2.71 2.86 2psqA1 ASP 650 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 2psqA1 ILE 651 H 0.04 0.90 0.38 -0.55 8.25 9.03 2psqA1 ILE 651 HA 0.00 0.04 0.28 -0.75 4.18 3.74 2psqA1 ILE 651 HB 0.03 0.07 0.11 -0.04 1.89 2.06 2psqA1 ILE 651 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.43 2psqA1 ILE 651 HG13 0.04 0.02 -0.05 -0.04 1.21 1.18 2psqA1 ILE 651 HG23 0.07 0.01 0.03 -0.04 0.93 1.00 2psqA1 ILE 651 HD13 -0.16 -0.02 0.10 -0.04 0.88 0.75 2psqA1 ASN 652 H 0.03 0.10 -0.26 -0.55 8.53 7.85 2psqA1 ASN 652 HA 0.12 0.13 0.63 -0.75 4.76 4.89 2psqA1 ASN 652 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 2psqA1 ASN 652 HB3 0.05 0.01 0.17 -0.04 2.79 2.99 2psqA1 ASN 652 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 2psqA1 ASN 652 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 2psqA1 ASN 653 H -0.02 0.70 -0.45 -0.55 8.53 8.21 2psqA1 ASN 653 HA -0.08 0.19 0.91 -0.75 4.76 5.03 2psqA1 ASN 653 HB2 -0.03 -0.06 -0.01 -0.04 2.88 2.74 2psqA1 ASN 653 HB3 -0.05 -0.03 0.22 -0.04 2.79 2.89 2psqA1 ASN 653 HD21 -0.05 -0.00 0.05 -0.04 7.03 6.98 2psqA1 ASN 653 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.70 2psqA1 ILE 654 H -0.29 0.27 -0.23 -0.55 8.25 7.46 2psqA1 ILE 654 HA -0.21 0.15 0.86 -0.75 4.18 4.23 2psqA1 ILE 654 HB -0.18 0.08 0.08 -0.04 1.89 1.83 2psqA1 ILE 654 HG12 -0.09 0.04 -0.34 -0.04 1.49 1.06 2psqA1 ILE 654 HG13 -0.01 0.00 -0.07 -0.04 1.21 1.09 2psqA1 ILE 654 HG23 -0.20 -0.05 -0.28 -0.04 0.93 0.36 2psqA1 ILE 654 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.71 2psqA1 ASP 655 H -0.22 0.16 0.05 -0.55 8.40 7.84 2psqA1 ASP 655 HA -0.34 0.12 0.64 -0.75 4.63 4.29 2psqA1 ASP 655 HB2 -0.13 -0.03 0.18 -0.04 2.71 2.69 2psqA1 ASP 655 HB3 -0.10 -0.02 0.15 -0.04 2.70 2.69 2psqA1 TYR 656 H -0.99 0.30 0.16 -0.55 8.29 7.21 2psqA1 TYR 656 HA -0.28 0.21 0.43 -0.75 4.56 4.17 2psqA1 TYR 656 HB2 -0.63 -0.01 0.03 -0.04 3.06 2.40 2psqA1 TYR 656 HB3 -0.93 -0.02 0.07 -0.04 2.98 2.06 2psqA1 TYR 656 HD2 -0.15 -0.07 0.08 -0.04 7.15 6.96 2psqA1 TYR 656 HE2 -0.05 0.00 0.09 -0.04 6.85 6.85 2psqA1 TYR 657 H -0.10 0.40 0.19 -0.55 8.29 8.23 2psqA1 TYR 657 HA 0.04 0.18 0.34 -0.75 4.56 4.36 2psqA1 TYR 657 HB2 0.06 0.13 -0.04 -0.04 3.06 3.16 2psqA1 TYR 657 HB3 0.03 -0.05 0.13 -0.04 2.98 3.06 2psqA1 TYR 657 HD2 0.05 0.24 -0.01 -0.04 7.15 7.39 2psqA1 TYR 657 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 2psqA1 LYS 658 H 0.02 0.36 -0.42 -0.55 8.42 7.84 2psqA1 LYS 658 HA 0.05 0.06 0.64 -0.75 4.32 4.31 2psqA1 LYS 658 HB2 -0.01 0.12 0.02 -0.04 1.87 1.96 2psqA1 LYS 658 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.80 2psqA1 LYS 658 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2psqA1 LYS 658 HG3 -0.01 -0.21 0.01 -0.04 1.46 1.22 2psqA1 LYS 658 HD2 0.02 0.03 0.11 -0.04 1.69 1.81 2psqA1 LYS 658 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2psqA1 LYS 658 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2psqA1 LYS 658 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 2psqA1 LYS 659 H 0.02 0.14 0.18 -0.55 8.42 8.21 2psqA1 LYS 659 HA 0.01 0.17 0.32 -0.75 4.32 4.06 2psqA1 THR 660 H -0.01 -0.03 -0.44 -0.55 8.28 7.26 2psqA1 THR 660 HA -0.02 0.21 0.73 -0.75 4.39 4.56 2psqA1 THR 660 HB -0.03 -0.03 0.06 -0.04 4.32 4.29 2psqA1 THR 660 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 2psqA1 THR 661 H -0.02 0.52 -0.17 -0.55 8.28 8.07 2psqA1 THR 661 HA -0.05 -0.07 0.49 -0.75 4.39 4.02 2psqA1 THR 661 HB -0.02 0.13 0.16 -0.04 4.32 4.55 2psqA1 THR 661 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 2psqA1 ASN 662 H -0.04 0.09 0.17 -0.55 8.53 8.21 2psqA1 ASN 662 HA -0.02 -0.03 0.31 -0.75 4.76 4.26 2psqA1 ASN 662 HB2 -0.02 0.45 0.10 -0.04 2.88 3.38 2psqA1 ASN 662 HB3 0.03 -0.11 0.12 -0.04 2.79 2.79 2psqA1 ASN 662 HD21 0.12 0.05 -0.32 -0.04 7.03 6.84 2psqA1 ASN 662 HD22 0.02 0.70 0.06 -0.04 7.74 8.47 2psqA1 GLY 663 H -0.03 0.32 -0.34 -0.55 8.43 7.83 2psqA1 GLY 663 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 2psqA1 GLY 663 HA3 -0.03 0.07 0.25 -0.51 4.01 3.78 2psqA1 ARG 664 H -0.04 0.03 -0.38 -0.55 8.46 7.52 2psqA1 ARG 664 HA -0.04 0.21 0.80 -0.75 4.34 4.55 2psqA1 ARG 664 HB2 -0.07 0.02 -0.03 -0.04 1.90 1.78 2psqA1 ARG 664 HB3 -0.08 -0.02 0.12 -0.04 1.80 1.77 2psqA1 ARG 664 HG2 -0.05 -0.07 -0.19 -0.04 1.67 1.33 2psqA1 ARG 664 HG3 -0.06 0.02 -0.03 -0.04 1.67 1.55 2psqA1 ARG 664 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2psqA1 ARG 664 HD3 -0.05 0.06 -0.07 -0.04 3.22 3.11 2psqA1 LEU 665 H -0.00 0.35 -0.34 -0.55 8.37 7.83 2psqA1 LEU 665 HA -0.01 0.20 0.80 -0.75 4.35 4.59 2psqA1 LEU 665 HB2 0.08 0.04 0.01 -0.04 1.64 1.73 2psqA1 LEU 665 HB3 0.10 0.10 -0.03 -0.04 1.64 1.77 2psqA1 LEU 665 HG -0.01 -0.15 -0.08 -0.04 1.64 1.35 2psqA1 LEU 665 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 2psqA1 LEU 665 HD23 -0.06 0.07 -0.20 -0.04 0.89 0.65 2psqA1 PRO 666 HA 0.12 -0.01 0.40 -0.51 4.44 4.44 2psqA1 PRO 666 HB2 0.19 -0.01 0.08 -0.04 2.28 2.50 2psqA1 PRO 666 HB3 0.18 -0.01 0.04 -0.04 2.02 2.19 2psqA1 PRO 666 HG2 -0.17 0.02 0.04 -0.04 2.03 1.88 2psqA1 PRO 666 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 2psqA1 PRO 666 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 2psqA1 PRO 666 HD3 -0.05 0.32 0.23 -0.04 3.65 4.11 2psqA1 VAL 667 H 0.14 0.13 0.22 -0.55 8.24 8.18 2psqA1 VAL 667 HA 0.19 0.14 0.33 -0.75 4.13 4.04 2psqA1 VAL 667 HB 0.05 0.02 0.05 -0.04 2.12 2.20 2psqA1 VAL 667 HG13 0.15 0.03 0.09 -0.04 0.97 1.20 2psqA1 VAL 667 HG23 0.01 -0.01 0.05 -0.04 0.95 0.95 2psqA1 LYS 668 H 0.18 0.06 -0.18 -0.55 8.42 7.92 2psqA1 LYS 668 HA -0.26 0.13 0.37 -0.75 4.32 3.80 2psqA1 LYS 668 HB2 -0.17 -0.05 -0.02 -0.04 1.87 1.59 2psqA1 LYS 668 HB3 -0.40 0.03 0.01 -0.04 1.79 1.39 2psqA1 LYS 668 HG2 -0.24 0.03 -0.06 -0.04 1.46 1.16 2psqA1 LYS 668 HG3 -0.03 -0.13 0.00 -0.04 1.46 1.26 2psqA1 LYS 668 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.51 2psqA1 LYS 668 HD3 -0.04 0.14 -0.15 -0.04 1.68 1.59 2psqA1 LYS 668 HE2 -0.11 0.04 -0.04 -0.04 2.99 2.83 2psqA1 LYS 668 HE3 -0.02 -0.24 -0.00 -0.04 2.99 2.68 2psqA1 TRP 669 H 0.47 0.33 -0.56 -0.55 7.97 7.66 2psqA1 TRP 669 HA 0.27 0.15 0.79 -0.75 4.62 5.07 2psqA1 TRP 669 HB2 0.13 0.07 -0.03 -0.04 3.23 3.36 2psqA1 TRP 669 HB3 0.20 0.00 0.07 -0.04 3.23 3.46 2psqA1 TRP 669 HD1 0.15 0.08 0.08 -0.04 7.22 7.50 2psqA1 TRP 669 HE1 0.11 -0.16 -0.03 -0.04 10.20 10.09 2psqA1 TRP 669 HE3 0.08 -0.04 -0.20 -0.04 7.59 7.39 2psqA1 TRP 669 HZ2 0.10 -0.03 -0.00 -0.04 7.44 7.47 2psqA1 TRP 669 HZ3 0.06 -0.03 -0.06 -0.04 7.13 7.05 2psqA1 TRP 669 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 2psqA1 MET 670 H 0.22 0.27 -0.18 -0.55 8.47 8.23 2psqA1 MET 670 HA 0.21 0.01 0.56 -0.75 4.52 4.55 2psqA1 MET 670 HB2 0.21 0.08 0.14 -0.04 2.15 2.54 2psqA1 MET 670 HB3 0.13 0.04 -0.16 -0.04 2.03 2.00 2psqA1 MET 670 HG2 0.16 -0.08 -0.02 -0.04 2.63 2.65 2psqA1 MET 670 HG3 0.18 0.03 -0.31 -0.04 2.56 2.43 2psqA1 MET 670 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.89 2psqA1 ALA 671 H -0.09 0.05 0.20 -0.55 8.40 8.00 2psqA1 ALA 671 HA -1.89 0.23 0.54 -0.75 4.34 2.46 2psqA1 ALA 671 HB3 -0.23 0.01 0.20 -0.04 1.41 1.35 2psqA1 PRO 672 HA -0.28 0.09 0.43 -0.51 4.44 4.17 2psqA1 PRO 672 HB2 -0.03 0.02 0.09 -0.04 2.28 2.31 2psqA1 PRO 672 HB3 0.20 0.04 0.07 -0.04 2.02 2.29 2psqA1 PRO 672 HG2 -0.34 0.15 0.05 -0.04 2.03 1.85 2psqA1 PRO 672 HG3 -0.39 0.07 0.07 -0.04 2.03 1.73 2psqA1 PRO 672 HD2 -0.90 0.12 0.21 -0.04 3.68 3.07 2psqA1 PRO 672 HD3 -2.76 0.24 0.25 -0.04 3.65 1.34 2psqA1 GLU 673 H -0.16 0.20 -0.13 -0.55 8.60 7.97 2psqA1 GLU 673 HA 0.04 0.07 0.39 -0.75 4.29 4.04 2psqA1 GLU 673 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 2psqA1 GLU 673 HB3 -0.00 0.11 0.08 -0.04 1.99 2.14 2psqA1 GLU 673 HG2 -0.13 0.07 -0.20 -0.04 2.34 2.04 2psqA1 GLU 673 HG3 -0.06 -0.06 -0.14 -0.04 2.34 2.04 2psqA1 ALA 674 H -0.20 0.23 -0.38 -0.55 8.40 7.51 2psqA1 ALA 674 HA -0.04 0.32 0.45 -0.75 4.34 4.32 2psqA1 ALA 674 HB3 -0.04 0.01 0.10 -0.04 1.41 1.45 2psqA1 LEU 675 H -0.41 0.27 -0.33 -0.55 8.37 7.35 2psqA1 LEU 675 HA -0.25 0.24 0.72 -0.75 4.35 4.30 2psqA1 LEU 675 HB2 -0.90 0.00 0.07 -0.04 1.64 0.77 2psqA1 LEU 675 HB3 -1.30 0.00 0.06 -0.04 1.64 0.36 2psqA1 LEU 675 HG -0.40 0.02 -0.00 -0.04 1.64 1.22 2psqA1 LEU 675 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 2psqA1 LEU 675 HD23 -1.06 -0.02 -0.02 -0.04 0.89 -0.25 2psqA1 PHE 676 H -0.51 0.52 0.17 -0.55 8.34 7.96 2psqA1 PHE 676 HA -0.12 0.09 0.43 -0.75 4.62 4.27 2psqA1 PHE 676 HB2 -0.10 -0.05 0.03 -0.04 3.15 2.98 2psqA1 PHE 676 HB3 -0.07 -0.02 0.04 -0.04 3.06 2.96 2psqA1 PHE 676 HD2 -0.13 -0.02 -0.09 -0.04 7.28 7.00 2psqA1 PHE 676 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.25 2psqA1 PHE 676 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 2psqA1 ASP 677 H 0.03 0.49 -0.10 -0.55 8.40 8.27 2psqA1 ASP 677 HA 0.11 0.24 0.98 -0.75 4.63 5.21 2psqA1 ASP 677 HB2 0.09 -0.00 0.03 -0.04 2.71 2.79 2psqA1 ASP 677 HB3 0.19 -0.05 0.05 -0.04 2.70 2.84 2psqA1 ARG 678 H 0.01 0.16 -0.31 -0.55 8.46 7.77 2psqA1 ARG 678 HA 0.01 0.42 0.31 -0.75 4.34 4.33 2psqA1 ARG 678 HB2 0.15 0.04 0.11 -0.04 1.90 2.16 2psqA1 ARG 678 HB3 0.04 -0.04 0.19 -0.04 1.80 1.95 2psqA1 ARG 678 HG2 0.05 -0.03 -0.51 -0.04 1.67 1.14 2psqA1 ARG 678 HG3 0.05 -0.06 -0.40 -0.04 1.67 1.22 2psqA1 ARG 678 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2psqA1 ARG 678 HD3 -0.03 0.16 0.09 -0.04 3.22 3.39 2psqA1 VAL 679 H 0.04 0.15 -0.18 -0.55 8.24 7.69 2psqA1 VAL 679 HA 0.05 0.18 0.80 -0.75 4.13 4.41 2psqA1 VAL 679 HB 0.02 -0.07 -0.00 -0.04 2.12 2.03 2psqA1 VAL 679 HG13 0.02 0.04 -0.19 -0.04 0.97 0.81 2psqA1 VAL 679 HG23 0.02 -0.02 -0.28 -0.04 0.95 0.63 2psqA1 TYR 680 H 0.13 0.25 -0.01 -0.55 8.29 8.11 2psqA1 TYR 680 HA 0.01 0.00 0.54 -0.75 4.56 4.36 2psqA1 TYR 680 HB2 -0.01 0.11 -0.32 -0.04 3.06 2.79 2psqA1 TYR 680 HB3 -0.01 0.03 0.01 -0.04 2.98 2.96 2psqA1 TYR 680 HD2 0.00 0.04 -0.20 -0.04 7.15 6.95 2psqA1 TYR 680 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 2psqA1 THR 681 H -0.22 0.07 0.10 -0.55 8.28 7.69 2psqA1 THR 681 HA -0.04 0.36 0.93 -0.75 4.39 4.89 2psqA1 THR 681 HB -0.01 -0.03 0.20 -0.04 4.32 4.45 2psqA1 THR 681 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 2psqA1 HIS 682 H -0.07 0.26 0.18 -0.55 8.41 8.24 2psqA1 HIS 682 HA 0.25 0.11 0.51 -0.75 4.63 4.75 2psqA1 HIS 682 HB2 0.08 0.02 0.13 -0.04 3.26 3.45 2psqA1 HIS 682 HB3 0.20 0.01 0.11 -0.04 3.20 3.49 2psqA1 HIS 682 HD2 0.07 -0.00 0.08 -0.04 6.97 7.07 2psqA1 HIS 682 HE1 0.08 0.04 -0.28 -0.04 7.75 7.54 2psqA1 GLN 683 H 0.08 0.08 -0.14 -0.55 8.47 7.94 2psqA1 GLN 683 HA -0.01 0.18 0.43 -0.75 4.36 4.20 2psqA1 GLN 683 HB2 0.02 -0.12 -0.03 -0.04 2.15 1.98 2psqA1 GLN 683 HB3 0.04 0.25 0.08 -0.04 2.02 2.35 2psqA1 GLN 683 HG2 0.04 -0.17 0.00 -0.04 2.40 2.23 2psqA1 GLN 683 HG3 0.01 0.08 -0.19 -0.04 2.39 2.25 2psqA1 GLN 683 HE21 -0.09 0.24 -0.44 -0.04 6.97 6.64 2psqA1 GLN 683 HE22 -0.03 0.29 -0.00 -0.04 7.69 7.91 2psqA1 SER 684 H -0.06 0.20 -0.57 -0.55 8.46 7.48 2psqA1 SER 684 HA -0.04 0.13 0.54 -0.75 4.49 4.36 2psqA1 SER 684 HB2 -1.18 0.24 0.16 -0.04 3.95 3.12 2psqA1 SER 684 HB3 -0.99 0.03 0.10 -0.04 3.93 3.03 2psqA1 ASP 685 H 0.22 0.26 -0.11 -0.55 8.40 8.22 2psqA1 ASP 685 HA 0.46 0.02 0.50 -0.75 4.63 4.86 2psqA1 ASP 685 HB2 0.55 0.21 0.28 -0.04 2.71 3.70 2psqA1 ASP 685 HB3 0.68 0.01 0.04 -0.04 2.70 3.39 2psqA1 VAL 686 H 0.12 0.29 -0.24 -0.55 8.24 7.87 2psqA1 VAL 686 HA 0.16 -0.02 0.44 -0.75 4.13 3.96 2psqA1 VAL 686 HB -0.34 -0.05 0.02 -0.04 2.12 1.71 2psqA1 VAL 686 HG13 -0.87 0.04 0.05 -0.04 0.97 0.15 2psqA1 VAL 686 HG23 -0.01 0.14 -0.05 -0.04 0.95 1.00 2psqA1 TRP 687 H 0.39 0.22 -0.37 -0.55 7.97 7.67 2psqA1 TRP 687 HA 0.32 0.36 0.43 -0.75 4.62 4.97 2psqA1 TRP 687 HB2 0.16 0.07 0.21 -0.04 3.23 3.63 2psqA1 TRP 687 HB3 0.17 0.11 0.24 -0.04 3.23 3.71 2psqA1 TRP 687 HD1 0.22 0.10 -0.63 -0.04 7.22 6.87 2psqA1 TRP 687 HE1 -0.07 0.02 -0.31 -0.04 10.20 9.80 2psqA1 TRP 687 HE3 0.20 0.12 0.05 -0.04 7.59 7.92 2psqA1 TRP 687 HZ2 -0.22 -0.02 -0.04 -0.04 7.44 7.12 2psqA1 TRP 687 HZ3 0.16 0.16 -0.31 -0.04 7.13 7.10 2psqA1 TRP 687 HH2 0.01 0.05 -0.01 -0.04 7.19 7.19 2psqA1 SER 688 H 0.58 0.31 -0.08 -0.55 8.46 8.73 2psqA1 SER 688 HA 0.60 0.13 0.41 -0.75 4.49 4.87 2psqA1 SER 688 HB2 0.44 -0.01 0.16 -0.04 3.95 4.50 2psqA1 SER 688 HB3 0.46 0.04 0.09 -0.04 3.93 4.48 2psqA1 PHE 689 H 0.52 0.54 -0.25 -0.55 8.34 8.61 2psqA1 PHE 689 HA 0.23 -0.07 0.32 -0.75 4.62 4.35 2psqA1 PHE 689 HB2 0.47 0.01 0.08 -0.04 3.15 3.67 2psqA1 PHE 689 HB3 0.23 0.18 0.09 -0.04 3.06 3.52 2psqA1 PHE 689 HD2 0.11 0.04 -0.17 -0.04 7.28 7.22 2psqA1 PHE 689 HE2 0.06 -0.03 -0.27 -0.04 7.38 7.10 2psqA1 PHE 689 HZ 0.09 0.21 0.00 -0.04 7.32 7.58 2psqA1 GLY 690 H 0.27 0.57 -0.42 -0.55 8.43 8.31 2psqA1 GLY 690 HA2 -0.07 -0.06 0.44 -0.51 4.01 3.81 2psqA1 GLY 690 HA3 -0.25 0.20 0.31 -0.51 4.01 3.76 2psqA1 VAL 691 H 0.40 0.45 -0.13 -0.55 8.24 8.42 2psqA1 VAL 691 HA 0.33 0.02 0.44 -0.75 4.13 4.17 2psqA1 VAL 691 HB 0.25 0.13 0.18 -0.04 2.12 2.64 2psqA1 VAL 691 HG13 -0.61 -0.03 -0.06 -0.04 0.97 0.23 2psqA1 VAL 691 HG23 -0.10 0.06 0.04 -0.04 0.95 0.91 2psqA1 LEU 692 H 0.25 0.73 -0.12 -0.55 8.37 8.69 2psqA1 LEU 692 HA 0.27 -0.13 0.34 -0.75 4.35 4.07 2psqA1 LEU 692 HB2 0.11 -0.04 -0.10 -0.04 1.64 1.57 2psqA1 LEU 692 HB3 -0.19 0.21 0.11 -0.04 1.64 1.72 2psqA1 LEU 692 HG -0.25 0.05 -0.30 -0.04 1.64 1.09 2psqA1 LEU 692 HD13 0.02 -0.06 -0.14 -0.04 0.93 0.71 2psqA1 LEU 692 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 2psqA1 MET 693 H -0.02 0.59 -0.36 -0.55 8.47 8.13 2psqA1 MET 693 HA 0.02 -0.04 0.40 -0.75 4.52 4.14 2psqA1 MET 693 HB2 0.02 0.26 0.21 -0.04 2.15 2.61 2psqA1 MET 693 HB3 0.12 -0.07 -0.05 -0.04 2.03 2.00 2psqA1 MET 693 HG2 0.01 -0.09 0.01 -0.04 2.63 2.52 2psqA1 MET 693 HG3 -0.24 0.15 -0.02 -0.04 2.56 2.41 2psqA1 MET 693 HE3 0.09 0.00 -0.18 -0.04 2.10 1.97 2psqA1 TRP 694 H 0.42 0.50 -0.16 -0.55 7.97 8.19 2psqA1 TRP 694 HA 0.18 0.00 0.38 -0.75 4.62 4.43 2psqA1 TRP 694 HB2 0.39 0.06 0.11 -0.04 3.23 3.74 2psqA1 TRP 694 HB3 0.10 0.11 0.14 -0.04 3.23 3.54 2psqA1 TRP 694 HD1 0.30 0.03 -0.05 -0.04 7.22 7.47 2psqA1 TRP 694 HE1 0.03 0.24 -0.08 -0.04 10.20 10.36 2psqA1 TRP 694 HE3 -0.05 0.08 -0.38 -0.04 7.59 7.21 2psqA1 TRP 694 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.28 2psqA1 TRP 694 HZ3 -0.06 0.01 -1.05 -0.04 7.13 6.00 2psqA1 TRP 694 HH2 -0.05 0.09 -0.21 -0.04 7.19 6.98 2psqA1 GLU 695 H 0.37 0.60 -0.18 -0.55 8.60 8.85 2psqA1 GLU 695 HA 0.16 0.07 0.31 -0.75 4.29 4.07 2psqA1 GLU 695 HB2 0.20 0.16 0.15 -0.04 2.09 2.56 2psqA1 GLU 695 HB3 0.20 -0.11 -0.02 -0.04 1.99 2.01 2psqA1 GLU 695 HG2 0.43 0.13 0.01 -0.04 2.34 2.87 2psqA1 GLU 695 HG3 0.40 0.28 -0.03 -0.04 2.34 2.95 2psqA1 ILE 696 H 0.05 0.55 -0.21 -0.55 8.25 8.08 2psqA1 ILE 696 HA -0.09 -0.01 0.38 -0.75 4.18 3.70 2psqA1 ILE 696 HB -0.11 0.13 0.17 -0.04 1.89 2.05 2psqA1 ILE 696 HG12 -0.08 -0.07 -0.03 -0.04 1.49 1.27 2psqA1 ILE 696 HG13 -0.04 0.22 0.06 -0.04 1.21 1.41 2psqA1 ILE 696 HG23 -0.46 -0.00 -0.13 -0.04 0.93 0.30 2psqA1 ILE 696 HD13 -0.11 -0.03 -0.13 -0.04 0.88 0.57 2psqA1 PHE 697 H 0.08 0.59 -0.07 -0.55 8.34 8.39 2psqA1 PHE 697 HA -0.08 0.08 0.47 -0.75 4.62 4.34 2psqA1 PHE 697 HB2 -0.11 0.13 0.08 -0.04 3.15 3.20 2psqA1 PHE 697 HB3 -0.09 -0.06 -0.01 -0.04 3.06 2.85 2psqA1 PHE 697 HD2 0.02 0.23 0.02 -0.04 7.28 7.51 2psqA1 PHE 697 HE2 -0.06 -0.02 -0.00 -0.04 7.38 7.26 2psqA1 PHE 697 HZ -0.18 -0.05 -0.14 -0.04 7.32 6.90 2psqA1 THR 698 H -0.26 0.33 -0.57 -0.55 8.28 7.23 2psqA1 THR 698 HA -0.27 0.10 0.79 -0.75 4.39 4.25 2psqA1 THR 698 HB -0.52 -0.05 0.12 -0.04 4.32 3.83 2psqA1 THR 698 HG23 -1.61 0.01 -0.07 -0.04 1.22 -0.49 2psqA1 LEU 699 H -0.15 0.38 -0.38 -0.55 8.37 7.67 2psqA1 LEU 699 HA -0.08 0.06 0.29 -0.75 4.35 3.87 2psqA1 LEU 699 HB2 -0.07 0.13 -0.03 -0.04 1.64 1.63 2psqA1 LEU 699 HB3 -0.06 0.11 0.02 -0.04 1.64 1.67 2psqA1 LEU 699 HG -0.08 -0.05 -0.35 -0.04 1.64 1.13 2psqA1 LEU 699 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.80 2psqA1 LEU 699 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.78 2psqA1 GLY 700 H -0.05 0.60 0.01 -0.55 8.43 8.44 2psqA1 GLY 700 HA2 0.06 -0.14 0.25 -0.51 4.01 3.67 2psqA1 GLY 700 HA3 0.03 0.16 0.68 -0.51 4.01 4.36 2psqA1 GLY 701 H -0.11 0.05 -0.26 -0.55 8.43 7.56 2psqA1 GLY 701 HA2 0.05 0.07 0.33 -0.51 4.01 3.96 2psqA1 GLY 701 HA3 -0.11 0.02 0.20 -0.51 4.01 3.61 2psqA1 SER 702 H 0.21 0.12 0.10 -0.55 8.46 8.35 2psqA1 SER 702 HA 0.24 0.12 0.64 -0.75 4.49 4.73 2psqA1 SER 702 HB2 0.14 -0.06 0.12 -0.04 3.95 4.11 2psqA1 SER 702 HB3 0.12 0.05 -0.04 -0.04 3.93 4.02 2psqA1 PRO 703 HA -1.14 -0.00 0.34 -0.51 4.44 3.13 2psqA1 PRO 703 HB2 -0.75 0.10 -0.03 -0.04 2.28 1.56 2psqA1 PRO 703 HB3 -0.67 0.03 0.05 -0.04 2.02 1.39 2psqA1 PRO 703 HG2 -0.56 -0.01 0.01 -0.04 2.03 1.42 2psqA1 PRO 703 HG3 -1.50 0.00 -0.01 -0.04 2.03 0.48 2psqA1 PRO 703 HD2 0.13 0.02 0.20 -0.04 3.68 4.00 2psqA1 PRO 703 HD3 0.17 0.21 0.16 -0.04 3.65 4.15 2psqA1 TYR 704 H -1.24 0.07 0.12 -0.55 8.29 6.69 2psqA1 TYR 704 HA -0.28 0.01 0.30 -0.75 4.56 3.84 2psqA1 TYR 704 HB2 -0.26 0.12 -0.06 -0.04 3.06 2.81 2psqA1 TYR 704 HB3 -0.20 -0.01 0.09 -0.04 2.98 2.82 2psqA1 TYR 704 HD2 -0.30 -0.00 -0.16 -0.04 7.15 6.65 2psqA1 TYR 704 HE2 -0.47 0.21 -0.02 -0.04 6.85 6.53 2psqA1 PRO 705 HA 0.03 -0.01 0.32 -0.51 4.44 4.27 2psqA1 PRO 705 HB2 0.06 -0.00 -0.03 -0.04 2.28 2.27 2psqA1 PRO 705 HB3 0.11 0.07 0.09 -0.04 2.02 2.24 2psqA1 PRO 705 HG2 0.04 -0.00 0.05 -0.04 2.03 2.08 2psqA1 PRO 705 HG3 0.16 0.03 0.04 -0.04 2.03 2.21 2psqA1 PRO 705 HD2 -0.21 -0.05 0.14 -0.04 3.68 3.52 2psqA1 PRO 705 HD3 -0.08 0.34 0.07 -0.04 3.65 3.94 2psqA1 GLY 706 H 0.02 0.10 0.12 -0.55 8.43 8.13 2psqA1 GLY 706 HA2 0.01 -0.04 0.33 -0.51 4.01 3.79 2psqA1 GLY 706 HA3 0.01 0.10 0.46 -0.51 4.01 4.06 2psqA1 ILE 707 H -0.01 0.58 -0.39 -0.55 8.25 7.89 2psqA1 ILE 707 HA -0.05 0.18 0.88 -0.75 4.18 4.43 2psqA1 ILE 707 HB -0.05 0.07 0.08 -0.04 1.89 1.95 2psqA1 ILE 707 HG12 -0.10 -0.01 -0.15 -0.04 1.49 1.19 2psqA1 ILE 707 HG13 -0.03 0.13 -0.31 -0.04 1.21 0.96 2psqA1 ILE 707 HG23 -0.16 -0.00 -0.22 -0.04 0.93 0.51 2psqA1 ILE 707 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 2psqA1 PRO 708 HA -0.02 0.06 0.44 -0.51 4.44 4.41 2psqA1 PRO 708 HB2 -0.02 -0.13 0.03 -0.04 2.28 2.12 2psqA1 PRO 708 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 2psqA1 PRO 708 HG2 -0.04 -0.11 0.05 -0.04 2.03 1.89 2psqA1 PRO 708 HG3 -0.02 0.09 0.06 -0.04 2.03 2.11 2psqA1 PRO 708 HD2 -0.05 0.14 0.26 -0.04 3.68 3.99 2psqA1 PRO 708 HD3 -0.02 0.24 0.09 -0.04 3.65 3.91 2psqA1 VAL 709 H -0.02 0.16 0.17 -0.55 8.24 8.00 2psqA1 VAL 709 HA -0.13 0.13 0.35 -0.75 4.13 3.72 2psqA1 VAL 709 HB -0.02 0.00 0.09 -0.04 2.12 2.15 2psqA1 VAL 709 HG13 0.01 0.01 0.10 -0.04 0.97 1.05 2psqA1 VAL 709 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2psqA1 GLU 710 H -0.01 0.05 -0.28 -0.55 8.60 7.80 2psqA1 GLU 710 HA 0.02 0.09 0.34 -0.75 4.29 3.98 2psqA1 GLU 710 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 2psqA1 GLU 710 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 2psqA1 GLU 710 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2psqA1 GLU 710 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2psqA1 GLU 711 H -0.05 0.39 -0.42 -0.55 8.60 7.98 2psqA1 GLU 711 HA -0.01 0.20 0.99 -0.75 4.29 4.72 2psqA1 GLU 711 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.14 2psqA1 GLU 711 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.83 2psqA1 GLU 711 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.27 2psqA1 GLU 711 HG3 -0.08 0.02 -0.09 -0.04 2.34 2.16 2psqA1 LEU 712 H -0.12 0.44 -0.20 -0.55 8.37 7.93 2psqA1 LEU 712 HA -0.25 0.13 0.51 -0.75 4.35 3.98 2psqA1 LEU 712 HB2 -0.36 0.10 -0.05 -0.04 1.64 1.28 2psqA1 LEU 712 HB3 -0.44 0.05 0.13 -0.04 1.64 1.34 2psqA1 LEU 712 HG -0.84 -0.01 -0.36 -0.04 1.64 0.39 2psqA1 LEU 712 HD13 -0.90 0.00 -0.06 -0.04 0.93 -0.07 2psqA1 LEU 712 HD23 -0.77 0.02 -0.15 -0.04 0.89 -0.05 2psqA1 PHE 713 H -0.10 0.23 -0.00 -0.55 8.34 7.91 2psqA1 PHE 713 HA -0.06 0.09 0.36 -0.75 4.62 4.26 2psqA1 PHE 713 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 2psqA1 PHE 713 HB3 0.14 0.02 0.00 -0.04 3.06 3.18 2psqA1 PHE 713 HD2 -0.19 -0.01 0.04 -0.04 7.28 7.08 2psqA1 PHE 713 HE2 -0.28 0.00 -0.10 -0.04 7.38 6.96 2psqA1 PHE 713 HZ -0.22 0.04 -0.04 -0.04 7.32 7.06 2psqA1 LYS 714 H 0.08 0.12 -0.49 -0.55 8.42 7.58 2psqA1 LYS 714 HA 0.10 0.07 0.43 -0.75 4.32 4.16 2psqA1 LYS 714 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 2psqA1 LYS 714 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 2psqA1 LYS 714 HG2 0.00 0.03 -0.30 -0.04 1.46 1.15 2psqA1 LYS 714 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 2psqA1 LYS 714 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 2psqA1 LYS 714 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2psqA1 LYS 714 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2psqA1 LYS 714 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2psqA1 LEU 715 H -0.03 0.30 -0.19 -0.55 8.37 7.89 2psqA1 LEU 715 HA -0.01 0.01 0.39 -0.75 4.35 3.99 2psqA1 LEU 715 HB2 -0.13 0.20 0.17 -0.04 1.64 1.83 2psqA1 LEU 715 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.37 2psqA1 LEU 715 HG -0.11 0.12 0.11 -0.04 1.64 1.72 2psqA1 LEU 715 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.53 2psqA1 LEU 715 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.70 2psqA1 LEU 716 H 0.01 0.40 -0.20 -0.55 8.37 8.03 2psqA1 LEU 716 HA 0.12 0.22 0.42 -0.75 4.35 4.35 2psqA1 LEU 716 HB2 0.13 0.02 0.12 -0.04 1.64 1.88 2psqA1 LEU 716 HB3 0.13 -0.00 0.00 -0.04 1.64 1.74 2psqA1 LEU 716 HG -0.25 0.10 -0.12 -0.04 1.64 1.32 2psqA1 LEU 716 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.43 2psqA1 LEU 716 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2psqA1 LYS 717 H 0.14 0.51 -0.14 -0.55 8.42 8.38 2psqA1 LYS 717 HA 0.07 -0.01 0.41 -0.75 4.32 4.05 2psqA1 LYS 717 HB2 0.05 0.16 0.22 -0.04 1.87 2.26 2psqA1 LYS 717 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.67 2psqA1 LYS 717 HG2 -0.16 -0.04 0.07 -0.04 1.46 1.29 2psqA1 LYS 717 HG3 0.05 0.04 0.08 -0.04 1.46 1.58 2psqA1 LYS 717 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2psqA1 LYS 717 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.43 2psqA1 LYS 717 HE2 -0.88 -0.02 0.00 -0.04 2.99 2.06 2psqA1 LYS 717 HE3 -1.87 -0.01 -0.01 -0.04 2.99 1.06 2psqA1 GLU 718 H 0.05 0.36 -0.31 -0.55 8.60 8.16 2psqA1 GLU 718 HA 0.03 0.01 0.42 -0.75 4.29 3.98 2psqA1 GLU 718 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 2psqA1 GLU 718 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 2psqA1 GLU 718 HG2 0.01 -0.06 0.04 -0.04 2.34 2.30 2psqA1 GLU 718 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2psqA1 GLY 719 H 0.08 0.57 -0.74 -0.55 8.43 7.80 2psqA1 GLY 719 HA2 0.08 0.03 0.29 -0.51 4.01 3.90 2psqA1 GLY 719 HA3 0.05 0.02 0.60 -0.51 4.01 4.17 2psqA1 HIS 720 H 0.15 0.43 -0.08 -0.55 8.41 8.37 2psqA1 HIS 720 HA 0.02 0.01 0.44 -0.75 4.63 4.35 2psqA1 HIS 720 HB2 -0.00 -0.04 0.01 -0.04 3.26 3.19 2psqA1 HIS 720 HB3 -0.01 0.05 -0.23 -0.04 3.20 2.96 2psqA1 HIS 720 HD2 -0.07 -0.04 -0.31 -0.04 6.97 6.51 2psqA1 HIS 720 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.56 2psqA1 ARG 721 H -0.50 0.25 0.19 -0.55 8.46 7.85 2psqA1 ARG 721 HA -0.43 0.08 0.60 -0.75 4.34 3.84 2psqA1 ARG 721 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 2psqA1 ARG 721 HB3 0.05 -0.02 0.02 -0.04 1.80 1.81 2psqA1 ARG 721 HG2 -0.01 0.12 -0.81 -0.04 1.67 0.93 2psqA1 ARG 721 HG3 0.07 -0.04 -0.11 -0.04 1.67 1.55 2psqA1 ARG 721 HD2 0.00 -0.10 0.02 -0.04 3.22 3.11 2psqA1 ARG 721 HD3 -0.10 0.06 0.11 -0.04 3.22 3.25 2psqA1 MET 722 H -0.76 0.11 0.08 -0.55 8.47 7.35 2psqA1 MET 722 HA -0.28 0.02 0.44 -0.75 4.52 3.95 2psqA1 MET 722 HB2 -0.77 0.02 0.06 -0.04 2.15 1.42 2psqA1 MET 722 HB3 -0.68 0.08 0.05 -0.04 2.03 1.43 2psqA1 MET 722 HG2 -0.94 0.00 0.05 -0.04 2.63 1.70 2psqA1 MET 722 HG3 -1.62 0.04 0.06 -0.04 2.56 1.00 2psqA1 MET 722 HE3 -1.40 0.04 0.02 -0.04 2.10 0.71 2psqA1 ASP 723 H 0.07 0.04 0.13 -0.55 8.40 8.09 2psqA1 ASP 723 HA 0.15 0.11 0.46 -0.75 4.63 4.60 2psqA1 ASP 723 HB2 0.11 -0.01 0.01 -0.04 2.71 2.78 2psqA1 ASP 723 HB3 0.02 -0.01 0.09 -0.04 2.70 2.75 2psqA1 LYS 724 H -0.36 0.07 0.09 -0.55 8.42 7.67 2psqA1 LYS 724 HA -0.50 0.13 0.44 -0.75 4.32 3.64 2psqA1 LYS 724 HB2 -1.60 -0.04 0.05 -0.04 1.87 0.24 2psqA1 LYS 724 HB3 -0.44 -0.05 0.07 -0.04 1.79 1.33 2psqA1 LYS 724 HG2 -0.21 0.21 -0.41 -0.04 1.46 1.01 2psqA1 LYS 724 HG3 -0.30 -0.04 -0.08 -0.04 1.46 1.00 2psqA1 LYS 724 HD2 -0.11 0.07 -0.34 -0.04 1.69 1.27 2psqA1 LYS 724 HD3 -0.23 -0.11 -0.09 -0.04 1.68 1.22 2psqA1 LYS 724 HE2 -0.09 -0.13 -0.04 -0.04 2.99 2.69 2psqA1 LYS 724 HE3 -0.16 -0.05 -0.07 -0.04 2.99 2.67 2psqA1 PRO 725 HA -0.11 0.03 0.42 -0.51 4.44 4.27 2psqA1 PRO 725 HB2 -0.07 -0.04 -0.09 -0.04 2.28 2.04 2psqA1 PRO 725 HB3 -0.30 0.10 -0.15 -0.04 2.02 1.63 2psqA1 PRO 725 HG2 -0.24 0.01 -0.01 -0.04 2.03 1.75 2psqA1 PRO 725 HG3 -0.72 0.09 -0.01 -0.04 2.03 1.34 2psqA1 PRO 725 HD2 -0.01 0.01 0.12 -0.04 3.68 3.76 2psqA1 PRO 725 HD3 0.25 0.26 0.21 -0.04 3.65 4.33 2psqA1 ALA 726 H -0.06 0.14 0.16 -0.55 8.40 8.08 2psqA1 ALA 726 HA -0.05 0.06 0.33 -0.75 4.34 3.93 2psqA1 ALA 726 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 2psqA1 ASN 727 H -0.01 0.14 -0.30 -0.55 8.53 7.81 2psqA1 ASN 727 HA 0.01 0.17 0.80 -0.75 4.76 4.99 2psqA1 ASN 727 HB2 0.10 -0.06 0.19 -0.04 2.88 3.07 2psqA1 ASN 727 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2psqA1 ASN 727 HD21 0.02 0.10 -0.02 -0.04 7.03 7.10 2psqA1 ASN 727 HD22 0.11 -0.10 0.03 -0.04 7.74 7.73 2psqA1 CYS 728 H -0.03 0.58 -0.36 -0.55 8.50 8.15 2psqA1 CYS 728 HA 0.06 0.07 0.91 -0.75 4.58 4.87 2psqA1 CYS 728 HB2 -0.07 -0.00 -0.10 -0.04 2.97 2.76 2psqA1 CYS 728 HB3 -0.10 0.18 0.04 -0.04 2.97 3.05 2psqA1 THR 729 H 0.02 0.08 0.12 -0.55 8.28 7.94 2psqA1 THR 729 HA -0.09 0.21 0.52 -0.75 4.39 4.27 2psqA1 THR 729 HB -0.05 -0.07 0.13 -0.04 4.32 4.29 2psqA1 THR 729 HG23 -0.32 0.05 0.03 -0.04 1.22 0.94 2psqA1 ASN 730 H -0.04 0.20 0.18 -0.55 8.53 8.33 2psqA1 ASN 730 HA 0.04 0.16 0.40 -0.75 4.76 4.61 2psqA1 ASN 730 HB2 -0.00 -0.06 0.15 -0.04 2.88 2.93 2psqA1 ASN 730 HB3 0.03 0.05 0.03 -0.04 2.79 2.85 2psqA1 ASN 730 HD21 -0.02 0.05 0.04 -0.04 7.03 7.06 2psqA1 ASN 730 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2psqA1 GLU 731 H -0.00 0.10 -0.11 -0.55 8.60 8.04 2psqA1 GLU 731 HA -0.01 0.11 0.36 -0.75 4.29 4.00 2psqA1 GLU 731 HB2 0.00 0.03 0.09 -0.04 2.09 2.16 2psqA1 GLU 731 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2psqA1 GLU 731 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 2psqA1 GLU 731 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 2psqA1 LEU 732 H -0.02 0.11 -0.33 -0.55 8.37 7.58 2psqA1 LEU 732 HA -0.07 0.10 0.51 -0.75 4.35 4.13 2psqA1 LEU 732 HB2 -0.23 0.05 0.07 -0.04 1.64 1.48 2psqA1 LEU 732 HB3 -0.40 0.06 0.01 -0.04 1.64 1.27 2psqA1 LEU 732 HG 0.05 -0.09 -0.02 -0.04 1.64 1.54 2psqA1 LEU 732 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 2psqA1 LEU 732 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2psqA1 TYR 733 H 0.04 0.40 -0.30 -0.55 8.29 7.88 2psqA1 TYR 733 HA -0.15 0.08 0.47 -0.75 4.56 4.20 2psqA1 TYR 733 HB2 -0.08 0.06 0.01 -0.04 3.06 3.02 2psqA1 TYR 733 HB3 -0.06 0.11 0.13 -0.04 2.98 3.12 2psqA1 TYR 733 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.06 2psqA1 TYR 733 HE2 0.16 0.09 -0.20 -0.04 6.85 6.86 2psqA1 MET 734 H -0.03 0.52 -0.08 -0.55 8.47 8.33 2psqA1 MET 734 HA -0.24 0.06 0.39 -0.75 4.52 3.97 2psqA1 MET 734 HB2 -0.06 0.09 0.06 -0.04 2.15 2.20 2psqA1 MET 734 HB3 -0.08 -0.02 0.03 -0.04 2.03 1.93 2psqA1 MET 734 HG2 -0.01 -0.02 -0.00 -0.04 2.63 2.56 2psqA1 MET 734 HG3 0.01 0.46 0.06 -0.04 2.56 3.05 2psqA1 MET 734 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.02 2psqA1 MET 735 H -0.13 0.24 -0.54 -0.55 8.47 7.49 2psqA1 MET 735 HA -0.14 0.03 0.42 -0.75 4.52 4.08 2psqA1 MET 735 HB2 -0.07 0.07 0.13 -0.04 2.15 2.25 2psqA1 MET 735 HB3 -0.09 0.15 0.07 -0.04 2.03 2.12 2psqA1 MET 735 HG2 -0.04 -0.01 -0.05 -0.04 2.63 2.49 2psqA1 MET 735 HG3 -0.05 -0.03 0.03 -0.04 2.56 2.46 2psqA1 MET 735 HE3 0.14 0.01 -0.06 -0.04 2.10 2.14 2psqA1 MET 736 H -0.33 0.37 -0.19 -0.55 8.47 7.78 2psqA1 MET 736 HA -0.64 -0.01 0.41 -0.75 4.52 3.52 2psqA1 MET 736 HB2 -0.62 0.15 0.18 -0.04 2.15 1.82 2psqA1 MET 736 HB3 -1.48 -0.00 -0.04 -0.04 2.03 0.47 2psqA1 MET 736 HG2 -0.18 -0.01 0.03 -0.04 2.63 2.43 2psqA1 MET 736 HG3 -0.17 0.13 0.06 -0.04 2.56 2.54 2psqA1 MET 736 HE3 0.00 0.01 -0.20 -0.04 2.10 1.87 2psqA1 ARG 737 H -0.68 0.58 -0.18 -0.55 8.46 7.63 2psqA1 ARG 737 HA -0.46 0.05 0.30 -0.75 4.34 3.48 2psqA1 ARG 737 HB2 -0.34 0.05 0.08 -0.04 1.90 1.65 2psqA1 ARG 737 HB3 -0.21 -0.02 -0.05 -0.04 1.80 1.48 2psqA1 ARG 737 HG2 -1.14 0.19 -0.00 -0.04 1.67 0.68 2psqA1 ARG 737 HG3 -0.51 -0.08 -0.06 -0.04 1.67 0.98 2psqA1 ARG 737 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2psqA1 ARG 737 HD3 -0.25 0.06 -0.08 -0.04 3.22 2.91 2psqA1 ASP 738 H -0.29 0.43 -0.31 -0.55 8.40 7.68 2psqA1 ASP 738 HA -0.02 0.02 0.41 -0.75 4.63 4.28 2psqA1 ASP 738 HB2 -0.14 0.08 0.17 -0.04 2.71 2.78 2psqA1 ASP 738 HB3 -0.07 -0.04 0.06 -0.04 2.70 2.62 2psqA1 CYS 739 H -0.35 0.48 -0.15 -0.55 8.50 7.93 2psqA1 CYS 739 HA -0.10 -0.07 0.34 -0.75 4.58 4.00 2psqA1 CYS 739 HB2 -0.70 0.24 0.24 -0.04 2.97 2.70 2psqA1 CYS 739 HB3 -0.21 0.07 0.12 -0.04 2.97 2.91 2psqA1 TRP 740 H -0.47 0.28 -0.59 -0.55 7.97 6.64 2psqA1 TRP 740 HA -0.93 0.09 0.76 -0.75 4.62 3.80 2psqA1 TRP 740 HB2 -0.44 0.03 0.07 -0.04 3.23 2.85 2psqA1 TRP 740 HB3 -1.06 -0.05 0.13 -0.04 3.23 2.22 2psqA1 TRP 740 HD1 -1.69 0.05 -0.18 -0.04 7.22 5.36 2psqA1 TRP 740 HE1 -0.45 -0.13 -0.19 -0.04 10.20 9.38 2psqA1 TRP 740 HE3 -0.32 0.03 -0.08 -0.04 7.59 7.18 2psqA1 TRP 740 HZ2 -0.15 0.02 -0.29 -0.04 7.44 6.98 2psqA1 TRP 740 HZ3 -0.14 0.17 -0.10 -0.04 7.13 7.02 2psqA1 TRP 740 HH2 -0.03 -0.00 -0.09 -0.04 7.19 7.03 2psqA1 HIS 741 H 0.20 0.45 -0.46 -0.55 8.41 8.06 2psqA1 HIS 741 HA 0.12 0.00 0.47 -0.75 4.63 4.47 2psqA1 HIS 741 HB2 0.03 0.22 0.09 -0.04 3.26 3.57 2psqA1 HIS 741 HB3 0.10 0.02 -0.14 -0.04 3.20 3.14 2psqA1 HIS 741 HD2 0.01 0.05 0.00 -0.04 6.97 6.98 2psqA1 HIS 741 HE1 0.04 -0.03 0.03 -0.04 7.75 7.74 2psqA1 ALA 742 H -0.12 0.10 0.15 -0.55 8.40 7.99 2psqA1 ALA 742 HA 0.29 0.10 0.36 -0.75 4.34 4.34 2psqA1 ALA 742 HB3 0.09 -0.00 0.10 -0.04 1.41 1.56 2psqA1 VAL 743 H 0.76 0.06 -0.16 -0.55 8.24 8.35 2psqA1 VAL 743 HA 0.14 0.16 0.60 -0.75 4.13 4.28 2psqA1 VAL 743 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 2psqA1 VAL 743 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.89 2psqA1 VAL 743 HG23 0.21 0.02 -0.00 -0.04 0.95 1.13 2psqA1 PRO 744 HA 0.11 0.21 0.37 -0.51 4.44 4.62 2psqA1 PRO 744 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 2psqA1 PRO 744 HB3 0.03 -0.08 0.00 -0.04 2.02 1.93 2psqA1 PRO 744 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2psqA1 PRO 744 HG3 0.05 0.09 0.07 -0.04 2.03 2.19 2psqA1 PRO 744 HD2 0.05 0.02 0.21 -0.04 3.68 3.92 2psqA1 PRO 744 HD3 0.09 0.41 0.38 -0.04 3.65 4.50 2psqA1 SER 745 H 0.01 0.11 -0.11 -0.55 8.46 7.93 2psqA1 SER 745 HA -0.01 0.08 0.43 -0.75 4.49 4.23 2psqA1 SER 745 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2psqA1 SER 745 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 2psqA1 GLN 746 H -0.09 0.20 -0.65 -0.55 8.47 7.39 2psqA1 GLN 746 HA -0.17 0.10 0.67 -0.75 4.36 4.21 2psqA1 GLN 746 HB2 -0.53 -0.03 0.04 -0.04 2.15 1.58 2psqA1 GLN 746 HB3 -1.17 0.01 0.06 -0.04 2.02 0.88 2psqA1 GLN 746 HG2 -0.20 0.02 0.02 -0.04 2.40 2.20 2psqA1 GLN 746 HG3 -0.14 -0.06 -0.13 -0.04 2.39 2.02 2psqA1 GLN 746 HE21 0.04 0.00 -0.02 -0.04 6.97 6.96 2psqA1 GLN 746 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 2psqA1 ARG 747 H -0.04 0.30 -0.25 -0.55 8.46 7.91 2psqA1 ARG 747 HA -0.01 0.19 0.58 -0.75 4.34 4.34 2psqA1 ARG 747 HB2 0.02 -0.01 0.14 -0.04 1.90 2.00 2psqA1 ARG 747 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 2psqA1 ARG 747 HG2 0.19 0.06 0.03 -0.04 1.67 1.91 2psqA1 ARG 747 HG3 0.18 0.00 -0.04 -0.04 1.67 1.77 2psqA1 ARG 747 HD2 0.17 -0.17 0.10 -0.04 3.22 3.29 2psqA1 ARG 747 HD3 0.30 0.15 0.12 -0.04 3.22 3.74 2psqA1 PRO 748 HA -0.08 0.08 0.46 -0.51 4.44 4.39 2psqA1 PRO 748 HB2 -0.10 -0.05 0.02 -0.04 2.28 2.11 2psqA1 PRO 748 HB3 -0.07 0.04 0.05 -0.04 2.02 1.99 2psqA1 PRO 748 HG2 -0.14 -0.01 -0.08 -0.04 2.03 1.75 2psqA1 PRO 748 HG3 -0.10 0.04 -0.01 -0.04 2.03 1.92 2psqA1 PRO 748 HD2 -0.07 0.17 -0.14 -0.04 3.68 3.60 2psqA1 PRO 748 HD3 -0.07 0.15 0.04 -0.04 3.65 3.73 2psqA1 THR 749 H -0.09 0.04 0.18 -0.55 8.28 7.86 2psqA1 THR 749 HA -0.22 0.25 0.72 -0.75 4.39 4.38 2psqA1 THR 749 HB -0.06 -0.05 0.15 -0.04 4.32 4.32 2psqA1 THR 749 HG23 -0.05 0.06 -0.00 -0.04 1.22 1.19 2psqA1 PHE 750 H -0.19 0.23 0.13 -0.55 8.34 7.96 2psqA1 PHE 750 HA -0.18 0.11 0.39 -0.75 4.62 4.18 2psqA1 PHE 750 HB2 -0.09 0.02 0.05 -0.04 3.15 3.08 2psqA1 PHE 750 HB3 -0.14 0.11 -0.02 -0.04 3.06 2.96 2psqA1 PHE 750 HD2 -0.27 0.00 0.01 -0.04 7.28 6.98 2psqA1 PHE 750 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.28 2psqA1 PHE 750 HZ 0.16 -0.03 -0.46 -0.04 7.32 6.95 2psqA1 LYS 751 H 0.03 0.07 -0.22 -0.55 8.42 7.74 2psqA1 LYS 751 HA 0.03 0.12 0.38 -0.75 4.32 4.10 2psqA1 LYS 751 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 2psqA1 LYS 751 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 2psqA1 LYS 751 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 2psqA1 LYS 751 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 2psqA1 LYS 751 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2psqA1 LYS 751 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2psqA1 LYS 751 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2psqA1 LYS 751 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2psqA1 GLN 752 H -0.03 0.08 -0.24 -0.55 8.47 7.73 2psqA1 GLN 752 HA -0.00 0.09 0.47 -0.75 4.36 4.16 2psqA1 GLN 752 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 2psqA1 GLN 752 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 2psqA1 GLN 752 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 2psqA1 GLN 752 HG3 -0.03 -0.11 0.06 -0.04 2.39 2.27 2psqA1 GLN 752 HE21 -0.03 0.08 0.01 -0.04 6.97 6.99 2psqA1 GLN 752 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2psqA1 LEU 753 H -0.06 0.48 -0.12 -0.55 8.37 8.13 2psqA1 LEU 753 HA -0.02 0.03 0.37 -0.75 4.35 3.98 2psqA1 LEU 753 HB2 -0.09 0.06 0.11 -0.04 1.64 1.68 2psqA1 LEU 753 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.48 2psqA1 LEU 753 HG -0.16 0.11 -0.12 -0.04 1.64 1.43 2psqA1 LEU 753 HD13 -0.37 -0.00 -0.13 -0.04 0.93 0.39 2psqA1 LEU 753 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 2psqA1 VAL 754 H 0.02 0.58 -0.26 -0.55 8.24 8.02 2psqA1 VAL 754 HA 0.11 0.01 0.35 -0.75 4.13 3.85 2psqA1 VAL 754 HB 0.05 0.17 0.13 -0.04 2.12 2.42 2psqA1 VAL 754 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2psqA1 VAL 754 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 2psqA1 GLU 755 H 0.05 0.36 -0.23 -0.55 8.60 8.24 2psqA1 GLU 755 HA 0.07 0.03 0.43 -0.75 4.29 4.08 2psqA1 GLU 755 HB2 0.02 0.10 0.21 -0.04 2.09 2.37 2psqA1 GLU 755 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2psqA1 GLU 755 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 2psqA1 GLU 755 HG3 0.04 0.23 0.13 -0.04 2.34 2.70 2psqA1 ASP 756 H 0.03 0.63 0.00 -0.55 8.40 8.52 2psqA1 ASP 756 HA 0.02 0.04 0.49 -0.75 4.63 4.43 2psqA1 ASP 756 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 2psqA1 ASP 756 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 2psqA1 LEU 757 H 0.09 0.75 -0.08 -0.55 8.37 8.59 2psqA1 LEU 757 HA 0.08 -0.02 0.45 -0.75 4.35 4.11 2psqA1 LEU 757 HB2 0.26 0.13 0.14 -0.04 1.64 2.13 2psqA1 LEU 757 HB3 0.26 -0.05 -0.01 -0.04 1.64 1.80 2psqA1 LEU 757 HG 0.12 0.02 0.03 -0.04 1.64 1.77 2psqA1 LEU 757 HD13 0.23 -0.02 -0.21 -0.04 0.93 0.89 2psqA1 LEU 757 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.97 2psqA1 ASP 758 H 0.11 0.60 -0.22 -0.55 8.40 8.35 2psqA1 ASP 758 HA -0.38 -0.00 0.43 -0.75 4.63 3.92 2psqA1 ASP 758 HB2 0.17 0.06 0.14 -0.04 2.71 3.04 2psqA1 ASP 758 HB3 0.05 0.13 0.21 -0.04 2.70 3.04 2psqA1 ARG 759 H 0.01 0.47 -0.21 -0.55 8.46 8.17 2psqA1 ARG 759 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2psqA1 ARG 759 HB2 0.01 0.05 0.15 -0.04 1.90 2.07 2psqA1 ARG 759 HB3 0.01 0.11 0.21 -0.04 1.80 2.10 2psqA1 ARG 759 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.42 2psqA1 ARG 759 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2psqA1 ARG 759 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2psqA1 ARG 759 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2psqA1 ILE 760 H 0.01 0.62 -0.08 -0.55 8.25 8.26 2psqA1 ILE 760 HA 0.03 0.00 0.44 -0.75 4.18 3.90 2psqA1 ILE 760 HB 0.04 0.09 0.14 -0.04 1.89 2.12 2psqA1 ILE 760 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 2psqA1 ILE 760 HG13 0.03 0.22 0.10 -0.04 1.21 1.52 2psqA1 ILE 760 HG23 0.10 -0.03 -0.11 -0.04 0.93 0.85 2psqA1 ILE 760 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 2psqA1 LEU 761 H -0.05 0.69 -0.15 -0.55 8.37 8.31 2psqA1 LEU 761 HA -0.03 -0.03 0.41 -0.75 4.35 3.94 2psqA1 LEU 761 HB2 -0.12 0.01 0.04 -0.04 1.64 1.52 2psqA1 LEU 761 HB3 -0.23 0.09 0.11 -0.04 1.64 1.57 2psqA1 LEU 761 HG -0.11 0.03 -0.18 -0.04 1.64 1.34 2psqA1 LEU 761 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.77 2psqA1 LEU 761 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.55 2psqA1 THR 762 H -0.06 0.45 -0.28 -0.55 8.28 7.85 2psqA1 THR 762 HA -0.04 0.10 0.42 -0.75 4.39 4.11 2psqA1 THR 762 HB -0.02 0.07 0.17 -0.04 4.32 4.49 2psqA1 THR 762 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.07 2psqA1 LEU 763 H 0.00 0.41 -0.06 -0.55 8.37 8.18 2psqA1 LEU 763 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2psqA1 LEU 763 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 2psqA1 LEU 763 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.55 2psqA1 LEU 763 HG 0.01 0.07 0.07 -0.04 1.64 1.75 2psqA1 LEU 763 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2psqA1 LEU 763 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 2psqA1 THR 764 H 0.04 0.37 -0.30 -0.55 8.28 7.84 2psqA1 THR 764 HA 0.08 -0.01 0.42 -0.75 4.39 4.12 2psqA1 THR 764 HB 0.07 0.12 0.08 -0.04 4.32 4.55 2psqA1 THR 764 HG23 0.21 -0.05 -0.04 -0.04 1.22 1.30 2psqA1 THR 765 H 0.01 0.48 -0.32 -0.55 8.28 7.90 2psqA1 THR 765 HA 0.02 0.16 0.80 -0.75 4.39 4.61 2psqA1 THR 765 HB -0.02 0.10 0.08 -0.04 4.32 4.44 2psqA1 THR 765 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19